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ACROSORGANICS-ZINC01718831

 MMsINC code: MMs00011617
Type: Neutral
Formula: C7H8N2
SMILES:   n1(cccc1)CCC#N
InChI:   InChI=1/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.62022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.155 g/mol  logS: 0.0186  SlogP: 1.66818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928476  Sterimol/B1: 2.53743  Sterimol/B2: 2.88669  Sterimol/B3: 2.91296
  Sterimol/B4: 4.3225  Sterimol/L: 11.0942 
 
 Surface and Volume Properties
  Accessible surface: 317.346  Positive charged surface: 188.591  Negative charged surface: 128.755  Volume: 129.5
  Hydrophobic surface: 204.575  Hydrophilic surface: 112.771
 
 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.