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ENAMINE-ZINC03437453

 MMsINC code: MMs01441624
Type: Neutral
Formula: C14H11N3O
SMILES:   O=C(Nc1ccccc1)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C14H11N3O/c18-14(15-11-6-2-1-3-7-11)12-10-17-9-5-4-8-13(17)16-12/h1-10H,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -2.73863  SlogP: 2.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010035  Sterimol/B1: 2.4526  Sterimol/B2: 2.65513  Sterimol/B3: 3.76291
  Sterimol/B4: 4.09091  Sterimol/L: 15.9499 
 
 Surface and Volume Properties
  Accessible surface: 468.779  Positive charged surface: 252.717  Negative charged surface: 216.062  Volume: 228.625
  Hydrophobic surface: 390.89  Hydrophilic surface: 77.889
 
 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.