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FRINTON-ZINC05200429

 MMsINC code: MMs01728132
Type: Neutral
Formula: C7H7N3
SMILES:   Nc1ccc(N)cc1C#N
InChI:   InChI=1/C7H7N3/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.17757  SlogP: 0.722684  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.00107e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 2.77174
  Sterimol/B4: 5.99248  Sterimol/L: 9.36155 
 
 Surface and Volume Properties
  Accessible surface: 312.744  Positive charged surface: 190.494  Negative charged surface: 122.25  Volume: 131.75
  Hydrophobic surface: 124.898  Hydrophilic surface: 187.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.