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PEAKDALE-ZINC01504582

 MMsINC code: MMs02613774
Type: Neutral
Formula: C14H9N5
SMILES:   n1cnccc1-c1cn(nc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C14H9N5/c15-7-11-1-3-13(4-2-11)19-9-12(8-18-19)14-5-6-16-10-17-14/h1-6,8-10H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.261 g/mol  logS: -3.18776  SlogP: 2.20098  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.59822e-07  Sterimol/B1: 2.0976  Sterimol/B2: 2.09846  Sterimol/B3: 3.15824
  Sterimol/B4: 5.44569  Sterimol/L: 16.7913 
 
 Surface and Volume Properties
  Accessible surface: 468.098  Positive charged surface: 270.55  Negative charged surface: 197.548  Volume: 236.75
  Hydrophobic surface: 295.013  Hydrophilic surface: 173.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.