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ENAMINE-ZINC05424614

 MMsINC code: MMs01611427
Type: Neutral
Formula: C17H14N4O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C17H14N4O2/c1-11(22)19-12-6-8-13(9-7-12)20-17(23)16-10-18-14-4-2-3-5-15(14)21-16/h2-10H,1H3,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -3.01644  SlogP: 2.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126373  Sterimol/B1: 2.66172  Sterimol/B2: 3.12193  Sterimol/B3: 4.0582
  Sterimol/B4: 4.21069  Sterimol/L: 19.2658 
 
 Surface and Volume Properties
  Accessible surface: 548.088  Positive charged surface: 334.495  Negative charged surface: 213.593  Volume: 285
  Hydrophobic surface: 414.1  Hydrophilic surface: 133.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.