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


ASINEX-ZINC00368004

 MMsINC code: MMs00125135
Type: Neutral
Formula: C12H19N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)N)C
InChI:   InChI=1/C12H19N5O4/c1-6(2)21-5-7(18)4-17-8-9(14-11(17)13)16(3)12(20)15-10(8)19/h6-7,18H,4-5H2,1-3H3,(H2,13,14)(H,15,19,20)/t7-/m1/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)=-7.48175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.315 g/mol  logS: -1.71146  SlogP: -0.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503449  Sterimol/B1: 2.52263  Sterimol/B2: 2.92562  Sterimol/B3: 4.28032
  Sterimol/B4: 6.89029  Sterimol/L: 15.9003 
 
 Surface and Volume Properties
  Accessible surface: 526.045  Positive charged surface: 384.445  Negative charged surface: 141.6  Volume: 270.875
  Hydrophobic surface: 252.998  Hydrophilic surface: 273.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.