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LOPAC-ZINC00057523

 MMsINC code: MMs02125369
Type: Neutral
Formula: C10H6N2O3
SMILES:   Oc1c(O)cc(cc1O)C=C(C#N)C#N
InChI:   InChI=1/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.169 g/mol  logS: -1.54274  SlogP: 1.23397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521233  Sterimol/B1: 2.17168  Sterimol/B2: 3.42419  Sterimol/B3: 3.70375
  Sterimol/B4: 4.87321  Sterimol/L: 12.5922 
 
 Surface and Volume Properties
  Accessible surface: 390.32  Positive charged surface: 207.87  Negative charged surface: 182.45  Volume: 178
  Hydrophobic surface: 107.922  Hydrophilic surface: 282.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.