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NCID-ZINC01868300

 MMsINC code: MMs02375554
Type: Neutral
Formula: C7H8N2
SMILES:   [nH]1cccc1CCC#N
InChI:   InChI=1/C7H8N2/c8-5-1-3-7-4-2-6-9-7/h2,4,6,9H,1,3H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.155 g/mol  logS: -0.27534  SlogP: 1.47085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899672  Sterimol/B1: 2.64515  Sterimol/B2: 2.89948  Sterimol/B3: 2.96477
  Sterimol/B4: 4.03333  Sterimol/L: 11.19 
 
 Surface and Volume Properties
  Accessible surface: 316.08  Positive charged surface: 196.179  Negative charged surface: 119.901  Volume: 127.125
  Hydrophobic surface: 181.173  Hydrophilic surface: 134.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.