logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC01646903

 MMsINC code: MMs01771645
Type: Neutral
Formula: C18H22N6O6
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCNC(C(O)c1ccc([N+](=O)[O-])cc1)CO)
C
InChI:   InChI=1/C18H22N6O6/c1-21-16-14(17(27)22(2)18(21)28)23(10-20-16)8-7-19-13(9-25)15(26)11-3-5-12(6-4-11)24(29)30/h3-6,10,13,15,19,25-26H,7-9H2,1-2H3/t13-,15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=67.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.41 g/mol  logS: -2.60832  SlogP: 0.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089516  Sterimol/B1: 3.20927  Sterimol/B2: 4.24601  Sterimol/B3: 5.3209
  Sterimol/B4: 7.90563  Sterimol/L: 14.9308 
 
 Surface and Volume Properties
  Accessible surface: 647.22  Positive charged surface: 453.063  Negative charged surface: 194.156  Volume: 368.125
  Hydrophobic surface: 409.189  Hydrophilic surface: 238.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.