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ACROSORGANICS-ZINC00160266

 MMsINC code: MMs00005905
Type: Neutral
Formula: C7H8N2
SMILES:   n1(C)c(ccc1C)C#N
InChI:   InChI=1/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.155 g/mol  logS: -0.53935  SlogP: 1.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554173  Sterimol/B1: 2.10282  Sterimol/B2: 2.51228  Sterimol/B3: 3.70369
  Sterimol/B4: 4.22706  Sterimol/L: 10.1627 
 
 Surface and Volume Properties
  Accessible surface: 312.06  Positive charged surface: 186.73  Negative charged surface: 125.33  Volume: 131
  Hydrophobic surface: 230.778  Hydrophilic surface: 81.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.