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PUBCHEM-ZINC05116121

 MMsINC code: MMs03203907
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1nc([nH]c1C)-c1ccccc1
InChI:   InChI=1/C11H10N2O2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=40.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -3.11047  SlogP: 2.08332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00668542  Sterimol/B1: 2.10371  Sterimol/B2: 2.41108  Sterimol/B3: 2.51233
  Sterimol/B4: 6.28761  Sterimol/L: 12.9479 
 
 Surface and Volume Properties
  Accessible surface: 409.913  Positive charged surface: 238.63  Negative charged surface: 171.283  Volume: 193.75
  Hydrophobic surface: 285.503  Hydrophilic surface: 124.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03203908
PUBCHEM-ZINC05116121