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PUBCHEM-ZINC05968916

 MMsINC code: MMs03467986
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccccc1-c1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O/c1-10-6-8-11(9-7-10)14-16-15(18-17-14)12-4-2-3-5-13(12)19/h2-9,19H,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7252 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: 0.00424722  Sterimol/B1: 2.15596  Sterimol/B2: 2.51019  Sterimol/B3: 3.53679
  Sterimol/B4: 4.83843  Sterimol/L: 16.2099 
 
 Surface and Volume Properties
  Accessible surface: 486.98  Positive charged surface: 281.68  Negative charged surface: 205.299  Volume: 245.625
  Hydrophobic surface: 391.025  Hydrophilic surface: 95.955
 
 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.