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PUBCHEM-ZINC05600577

 MMsINC code: MMs03320410
Type: Neutral
Formula: C15H11N3O
SMILES:   o1nc(-c2ccccc2)c(n1)\N=C\c1ccccc1
InChI:   InChI=1/C15H11N3O/c1-3-7-12(8-4-1)11-16-15-14(17-19-18-15)13-9-5-2-6-10-13/h1-11H/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.273 g/mol  logS: -4.65523  SlogP: 3.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212159  Sterimol/B1: 2.48722  Sterimol/B2: 3.03808  Sterimol/B3: 3.07238
  Sterimol/B4: 7.14408  Sterimol/L: 14.4682 
 
 Surface and Volume Properties
  Accessible surface: 477.765  Positive charged surface: 261.621  Negative charged surface: 216.145  Volume: 242.875
  Hydrophobic surface: 367.825  Hydrophilic surface: 109.94
 
 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.