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NCID-ZINC01865719

 MMsINC code: MMs02375037
Type: Neutral
Formula: C9H8N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N
InChI:   InChI=1/C9H8N2O2/c10-9(12)5-7-6-3-1-2-4-8(6)13-11-7/h1-4H,5H2,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -2.34442  SlogP: 0.85557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692883  Sterimol/B1: 2.52801  Sterimol/B2: 2.71799  Sterimol/B3: 3.45198
  Sterimol/B4: 5.65246  Sterimol/L: 11.6178 
 
 Surface and Volume Properties
  Accessible surface: 358.59  Positive charged surface: 198.659  Negative charged surface: 156.321  Volume: 160.625
  Hydrophobic surface: 227.853  Hydrophilic surface: 130.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.