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PUBCHEM-ZINC05886930

 MMsINC code: MMs03429430
Type: Neutral
Formula: C15H13N3O
SMILES:   O=C(c1n2C=CC=Nc2nc1CC)c1ccccc1
InChI:   InChI=1/C15H13N3O/c1-2-12-13(14(19)11-7-4-3-5-8-11)18-10-6-9-16-15(18)17-12/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.80399  SlogP: 2.86307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178709  Sterimol/B1: 2.38058  Sterimol/B2: 3.68328  Sterimol/B3: 4.24907
  Sterimol/B4: 8.61057  Sterimol/L: 12.9002 
 
 Surface and Volume Properties
  Accessible surface: 469.751  Positive charged surface: 279.684  Negative charged surface: 190.066  Volume: 246.5
  Hydrophobic surface: 346.77  Hydrophilic surface: 122.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.