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AURORAFEINCHEMIE-ZINC06733575

 MMsINC code: MMs00480394
Type: Neutral
Formula: C12H10N2O2
SMILES:   OC(=O)c1ccc(nc1)Nc1ccccc1
InChI:   InChI=1/C12H10N2O2/c15-12(16)9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -2.02772  SlogP: 2.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240163  Sterimol/B1: 2.60569  Sterimol/B2: 2.74548  Sterimol/B3: 2.90663
  Sterimol/B4: 5.49572  Sterimol/L: 13.6582 
 
 Surface and Volume Properties
  Accessible surface: 420.908  Positive charged surface: 252.028  Negative charged surface: 168.88  Volume: 201
  Hydrophobic surface: 293.142  Hydrophilic surface: 127.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00480395
AURORAFEINCHEMIE-ZINC06733575