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SIAL-ZINC04532481

 MMsINC code: MMs03918316
Type: Neutral
Formula: C10H7Cl2NO
SMILES:   ClC(Cl)=C\C=C/C(=O)c1cccnc1
InChI:   InChI=1/C10H7Cl2NO/c11-10(12)5-1-4-9(14)8-3-2-6-13-7-8/h1-7H/b4-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.078 g/mol  logS: -3.09536  SlogP: 3.2484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00348569  Sterimol/B1: 2.25987  Sterimol/B2: 2.40925  Sterimol/B3: 3.18713
  Sterimol/B4: 4.57569  Sterimol/L: 13.8599 
 
 Surface and Volume Properties
  Accessible surface: 407.45  Positive charged surface: 168.257  Negative charged surface: 239.194  Volume: 193.25
  Hydrophobic surface: 359.573  Hydrophilic surface: 47.877
 
 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.