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NCID-ZINC04918927

 MMsINC code: MMs02416192
Type: Neutral
Formula: C7H5NO
SMILES:   o1cccc1\C=C/C#N
InChI:   InChI=1/C7H5NO/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.123 g/mol  logS: -1.9932  SlogP: 1.81638  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.993e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09804  Sterimol/B3: 3.53263
  Sterimol/B4: 4.40379  Sterimol/L: 9.62125 
 
 Surface and Volume Properties
  Accessible surface: 295.625  Positive charged surface: 143.004  Negative charged surface: 152.621  Volume: 119.375
  Hydrophobic surface: 223.67  Hydrophilic surface: 71.955
 
 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.