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NCID-ZINC05052376

 MMsINC code: MMs02433889
Type: Neutral
Formula: C14H12N4
SMILES:   N(N=Nc1ccccc1C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N4/c1-11-6-8-13(9-7-11)16-18-17-14-5-3-2-4-12(14)10-15/h2-9H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -3.79982  SlogP: 3.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00324259  Sterimol/B1: 2.10434  Sterimol/B2: 2.51249  Sterimol/B3: 3.57901
  Sterimol/B4: 6.23742  Sterimol/L: 15.666 
 
 Surface and Volume Properties
  Accessible surface: 491.003  Positive charged surface: 253.319  Negative charged surface: 237.684  Volume: 238
  Hydrophobic surface: 392.117  Hydrophilic surface: 98.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.