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PUBCHEM-ZINC00035273

 MMsINC code: MMs02628057
Type: Neutral
Formula: C15H14N2O
SMILES:   O(C)c1ccc(cc1)-c1nn(c2c1cccc2)C
InChI:   InChI=1/C15H14N2O/c1-17-14-6-4-3-5-13(14)15(16-17)11-7-9-12(18-2)10-8-11/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -4.00717  SlogP: 3.6081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026606  Sterimol/B1: 2.47038  Sterimol/B2: 2.5487  Sterimol/B3: 3.22713
  Sterimol/B4: 7.50751  Sterimol/L: 14.5989 
 
 Surface and Volume Properties
  Accessible surface: 471.471  Positive charged surface: 311.803  Negative charged surface: 154.079  Volume: 241.875
  Hydrophobic surface: 441.478  Hydrophilic surface: 29.993
 
 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.