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PUBCHEM-ZINC00336582

MMsINC code: MMs02657944

Type: Neutral
Formula: C11H10N2O
SMILES:   O=C(n1ccnc1)c1ccc(cc1)C
InChI:   InChI=1/C11H10N2O/c1-9-2-4-10(5-3-9)11(14)13-7-6-12-8-13/h2-8H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.51224  SlogP: 1.88002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271377  Sterimol/B1: 2.49913  Sterimol/B2: 2.77274  Sterimol/B3: 3.01227
  Sterimol/B4: 4.6035  Sterimol/L: 13.1326 
 
 Surface and Volume Properties
  Accessible surface: 386.57  Positive charged surface: 232.192  Negative charged surface: 154.379  Volume: 183.625
  Hydrophobic surface: 306.476  Hydrophilic surface: 80.094
 
 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.