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PUBCHEM-ZINC05851795

 MMsINC code: MMs03417207
Type: Neutral
Formula: C18H14ClF2N3O
SMILES:   Clc1ccccc1C(C(O)(Cn1ncnc1)c1ccc(F)cc1F)=C
InChI:   InChI=1/C18H14ClF2N3O/c1-12(14-4-2-3-5-16(14)19)18(25,9-24-11-22-10-23-24)15-7-6-13(20)8-17(15)21/h2-8,10-11,25H,1,9H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.779 g/mol  logS: -5.04072  SlogP: 4.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254852  Sterimol/B1: 2.097  Sterimol/B2: 3.53532  Sterimol/B3: 6.20791
  Sterimol/B4: 7.54898  Sterimol/L: 13.6427 
 
 Surface and Volume Properties
  Accessible surface: 527.813  Positive charged surface: 282.845  Negative charged surface: 244.969  Volume: 313.875
  Hydrophobic surface: 434.698  Hydrophilic surface: 93.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.