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PUBCHEM-ZINC00505455

 MMsINC code: MMs02694885
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1cc(ccc1)-c1nc([nH]n1)-c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O/c1-10-5-7-11(8-6-10)14-16-15(18-17-14)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -5.46667  SlogP: 3.15272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0039032  Sterimol/B1: 2.08346  Sterimol/B2: 2.50674  Sterimol/B3: 3.74258
  Sterimol/B4: 4.864  Sterimol/L: 16.4117 
 
 Surface and Volume Properties
  Accessible surface: 496.845  Positive charged surface: 286.181  Negative charged surface: 210.664  Volume: 244.375
  Hydrophobic surface: 383.331  Hydrophilic surface: 113.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.