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CHEMBRIDGE-ZINC02896184

 MMsINC code: MMs00737820
Type: Tautomer
Formula: C15H13N5
SMILES:   [nH]1c2c(nc1C(CCC#N)(CCC#N)C#N)cccc2
InChI:   InChI=1/C15H13N5/c16-9-3-7-15(11-18,8-4-10-17)14-19-12-5-1-2-6-13(12)20-14/h1-2,5-6H,3-4,7-8H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.304 g/mol  logS: -2.72004  SlogP: 2.93185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186851  Sterimol/B1: 4.28274  Sterimol/B2: 4.94809  Sterimol/B3: 5.09606
  Sterimol/B4: 5.65333  Sterimol/L: 13.9076 
 
 Surface and Volume Properties
  Accessible surface: 505.202  Positive charged surface: 261.082  Negative charged surface: 244.12  Volume: 259.5
  Hydrophobic surface: 259.75  Hydrophilic surface: 245.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00737819
CHEMBRIDGE-ZINC02896184