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ASINEX-ZINC04938361

 MMsINC code: MMs00406257
Type: Ionized
Formula: C10H7N4O3-
SMILES:   O=C1NC(=NN=C1)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H8N4O3/c15-8-5-11-14-10(13-8)12-7-3-1-6(2-4-7)9(16)17/h1-5H,(H,16,17)(H2,12,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=40.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.191 g/mol  logS: -2.5282  SlogP: -1.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.03725e-08  Sterimol/B1: 2.09749  Sterimol/B2: 2.09798  Sterimol/B3: 2.53414
  Sterimol/B4: 5.18181  Sterimol/L: 14.6081 
 
 Surface and Volume Properties
  Accessible surface: 414.333  Positive charged surface: 203.407  Negative charged surface: 210.925  Volume: 197.5
  Hydrophobic surface: 158.649  Hydrophilic surface: 255.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00406256
ASINEX-ZINC04938361