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ENAMINE-ZINC01507332

 MMsINC code: MMs01242143
Type: Neutral
Formula: C15H13N3O
SMILES:   o1c(nnc1Nc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O/c1-11-7-9-12(10-8-11)14-17-18-15(19-14)16-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -6.04789  SlogP: 3.78862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936381  Sterimol/B1: 2.50626  Sterimol/B2: 2.57539  Sterimol/B3: 3.74173
  Sterimol/B4: 3.94043  Sterimol/L: 17.094 
 
 Surface and Volume Properties
  Accessible surface: 495.639  Positive charged surface: 281.175  Negative charged surface: 214.464  Volume: 245.125
  Hydrophobic surface: 408.081  Hydrophilic surface: 87.558
 
 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.