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ASINEX-ZINC00141049

 MMsINC code: MMs00081690
Type: Ionized
Formula: C10H7N2O3-
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)[O-]
InChI:   InChI=1/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.177 g/mol  logS: -2.23803  SlogP: -0.4479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455343  Sterimol/B1: 2.79076  Sterimol/B2: 2.99496  Sterimol/B3: 3.15092
  Sterimol/B4: 4.842  Sterimol/L: 12.1589 
 
 Surface and Volume Properties
  Accessible surface: 375.841  Positive charged surface: 196.638  Negative charged surface: 179.203  Volume: 178.5
  Hydrophobic surface: 219.876  Hydrophilic surface: 155.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00081689
ASINEX-ZINC00141049