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PUBCHEM-ZINC06116814

MMsINC code: MMs03545803

Type: Neutral
Formula: C16H13N3
SMILES:   n1c-2n(nc1-c1ccccc1)CCc1c-2cccc1
InChI:   InChI=1/C16H13N3/c1-2-7-13(8-3-1)15-17-16-14-9-5-4-6-12(14)10-11-19(16)18-15/h1-9H,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.301 g/mol  logS: -5.43258  SlogP: 3.43457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126019  Sterimol/B1: 2.8805  Sterimol/B2: 2.99271  Sterimol/B3: 4.32501
  Sterimol/B4: 5.26834  Sterimol/L: 15.3561 
 
 Surface and Volume Properties
  Accessible surface: 476.648  Positive charged surface: 285.015  Negative charged surface: 191.633  Volume: 246.5
  Hydrophobic surface: 447.262  Hydrophilic surface: 29.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.