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ENAMINE-ZINC00142734

 MMsINC code: MMs01225397
Type: Tautomer
Formula: C15H10N6
SMILES:   n1c(Nc2ccccc2)c(C#N)c(CC#N)c(C#N)c1N
InChI:   InChI=1/C15H10N6/c16-7-6-11-12(8-17)14(19)21-15(13(11)9-18)20-10-4-2-1-3-5-10/h1-5H,6H2,(H3,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.287 g/mol  logS: -3.20472  SlogP: 2.21682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495922  Sterimol/B1: 2.85914  Sterimol/B2: 3.81494  Sterimol/B3: 4.45058
  Sterimol/B4: 5.97291  Sterimol/L: 14.0555 
 
 Surface and Volume Properties
  Accessible surface: 495.624  Positive charged surface: 258.082  Negative charged surface: 237.541  Volume: 260.375
  Hydrophobic surface: 225.3  Hydrophilic surface: 270.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01225396
ENAMINE-ZINC00142734