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MAYBRIDGE-ZINC04200665

 MMsINC code: MMs02162518
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1cc(ccc1)-c1n[nH]cc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -2.44595  SlogP: 0.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00189742  Sterimol/B1: 2.097  Sterimol/B2: 2.31013  Sterimol/B3: 2.51841
  Sterimol/B4: 6.48536  Sterimol/L: 12.6032 
 
 Surface and Volume Properties
  Accessible surface: 368.916  Positive charged surface: 172.632  Negative charged surface: 196.285  Volume: 172.375
  Hydrophobic surface: 188.302  Hydrophilic surface: 180.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02162517
MAYBRIDGE-ZINC04200665