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PUBCHEM-ZINC03153515

 MMsINC code: MMs03002129
Type: Neutral
Formula: C14H9Cl2FN2O2
SMILES:   Clc1cc(Cl)cc(\C=N\NC(=O)c2cc(F)ccc2)c1O
InChI:   InChI=1/C14H9Cl2FN2O2/c15-10-4-9(13(20)12(16)6-10)7-18-19-14(21)8-2-1-3-11(17)5-8/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.142 g/mol  logS: -4.93976  SlogP: 3.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00128628  Sterimol/B1: 2.13896  Sterimol/B2: 2.15891  Sterimol/B3: 4.017
  Sterimol/B4: 5.29388  Sterimol/L: 16.8726 
 
 Surface and Volume Properties
  Accessible surface: 525.748  Positive charged surface: 213.391  Negative charged surface: 312.357  Volume: 264.625
  Hydrophobic surface: 430.326  Hydrophilic surface: 95.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.