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INDOFINE-ZINC00058014

 MMsINC code: MMs02091402
Type: Neutral
Formula: C10H5NO3
SMILES:   O1c2cc(O)ccc2C=C(C#N)C1=O
InChI:   InChI=1/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.154 g/mol  logS: -2.79601  SlogP: 1.21818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126722  Sterimol/B1: 2.35779  Sterimol/B2: 2.38371  Sterimol/B3: 2.53394
  Sterimol/B4: 5.54004  Sterimol/L: 12.5045 
 
 Surface and Volume Properties
  Accessible surface: 360.899  Positive charged surface: 176.976  Negative charged surface: 183.922  Volume: 162.75
  Hydrophobic surface: 169.448  Hydrophilic surface: 191.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.