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


PUBCHEM-ZINC05412635

 MMsINC code: MMs03260924
Type: Ionized
Formula: C14H19N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(\N=C(\N(C)C)/C)c2nc1
InChI:   InChI=1/C14H19N6O4/c1-7(19(2)3)18-12-9-13(16-5-15-12)20(6-17-9)14-11(23)10(22)8(4-21)24-14/h5-6,8,10-11,14,21-22H,4H2,1-3H3/q-1/b18-7-/t8-,10-,11+,14-/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)=77.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.344 g/mol  logS: -1.51155  SlogP: -0.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110932  Sterimol/B1: 2.59297  Sterimol/B2: 3.30664  Sterimol/B3: 4.95874
  Sterimol/B4: 6.35788  Sterimol/L: 14.8409 
 
 Surface and Volume Properties
  Accessible surface: 549.541  Positive charged surface: 404.813  Negative charged surface: 144.727  Volume: 300.5
  Hydrophobic surface: 341.729  Hydrophilic surface: 207.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03260923
PUBCHEM-ZINC05412635