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PUBCHEM-ZINC00340729

 MMsINC code: MMs02659129
Type: Neutral
Formula: C11H10N2O
SMILES:   O=C(C)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C11H10N2O/c1-9(14)10-7-12-13(8-10)11-5-3-2-4-6-11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -1.85106  SlogP: 2.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00618046  Sterimol/B1: 2.09965  Sterimol/B2: 2.51232  Sterimol/B3: 3.74553
  Sterimol/B4: 3.7516  Sterimol/L: 13.6917 
 
 Surface and Volume Properties
  Accessible surface: 393.889  Positive charged surface: 206.503  Negative charged surface: 187.387  Volume: 184.75
  Hydrophobic surface: 321.131  Hydrophilic surface: 72.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.