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ACROSORGANICS-ZINC00388409

 MMsINC code: MMs00006993
Type: Neutral
Formula: C7H6N2
SMILES:   Nc1cc(ccc1)C#N
InChI:   InChI=1/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.139 g/mol  logS: -1.45669  SlogP: 1.14048  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.42191e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09902  Sterimol/B3: 2.56326
  Sterimol/B4: 5.46104  Sterimol/L: 9.87883 
 
 Surface and Volume Properties
  Accessible surface: 297.001  Positive charged surface: 164.701  Negative charged surface: 132.3  Volume: 121.75
  Hydrophobic surface: 158.23  Hydrophilic surface: 138.771
 
 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.