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PUBCHEM-ZINC06091104

 MMsINC code: MMs03537075
Type: Neutral
Formula: C13H11Cl2FN2O
SMILES:   Clc1cc(F)c(-n2nc3c(CCCC3)c2Cl)cc1O
InChI:   InChI=1/C13H11Cl2FN2O/c14-8-5-9(16)11(6-12(8)19)18-13(15)7-3-1-2-4-10(7)17-18/h5-6,19H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.148 g/mol  logS: -4.34047  SlogP: 3.90254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448078  Sterimol/B1: 2.74441  Sterimol/B2: 3.58034  Sterimol/B3: 3.65197
  Sterimol/B4: 4.74041  Sterimol/L: 14.9203 
 
 Surface and Volume Properties
  Accessible surface: 482.38  Positive charged surface: 246.987  Negative charged surface: 235.392  Volume: 248
  Hydrophobic surface: 424.123  Hydrophilic surface: 58.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.