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NCID-ZINC00304999

 MMsINC code: MMs02213980
Type: Neutral
Formula: C11H10N4
SMILES:   n1n(c(N)c(C#N)c1C)-c1ccccc1
InChI:   InChI=1/C11H10N4/c1-8-10(7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -2.23525  SlogP: 1.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349745  Sterimol/B1: 2.50914  Sterimol/B2: 2.533  Sterimol/B3: 2.8693
  Sterimol/B4: 5.88839  Sterimol/L: 12.7619 
 
 Surface and Volume Properties
  Accessible surface: 404.452  Positive charged surface: 215.431  Negative charged surface: 189.021  Volume: 195.125
  Hydrophobic surface: 282.421  Hydrophilic surface: 122.031
 
 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.