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PUBCHEM-ZINC00478270

 MMsINC code: MMs02688820
Type: Neutral
Formula: C11H10N4
SMILES:   n1n(C)c(N)c(C#N)c1-c1ccccc1
InChI:   InChI=1/C11H10N4/c1-15-11(13)9(7-12)10(14-15)8-5-3-2-4-6-8/h2-6H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -2.49318  SlogP: 1.90018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320897  Sterimol/B1: 2.50281  Sterimol/B2: 2.53602  Sterimol/B3: 3.0141
  Sterimol/B4: 6.94756  Sterimol/L: 12.4283 
 
 Surface and Volume Properties
  Accessible surface: 409.701  Positive charged surface: 246.67  Negative charged surface: 163.032  Volume: 197
  Hydrophobic surface: 275.555  Hydrophilic surface: 134.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.