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ACROSORGANICS-ZINC01499726

 MMsINC code: MMs00008794
Type: Neutral
Formula: C8H5NO
SMILES:   O=Cc1ccccc1C#N
InChI:   InChI=1/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.134 g/mol  logS: -1.74192  SlogP: 1.37078  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.40603e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 3.18108
  Sterimol/B4: 5.25399  Sterimol/L: 8.82704 
 
 Surface and Volume Properties
  Accessible surface: 305.176  Positive charged surface: 152.213  Negative charged surface: 152.964  Volume: 131
  Hydrophobic surface: 175.166  Hydrophilic surface: 130.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.