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CHEMDIV-ZINC05010896

 MMsINC code: MMs00978732
Type: Neutral
Formula: C18H14Cl2F2N2O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(F)c(F)cc2)ccc1Cl
InChI:   InChI=1/C18H14Cl2F2N2O/c19-12-5-4-11(9-13(12)20)24-17(10-3-6-14(21)15(22)8-10)23-7-1-2-16(23)18(24)25/h3-6,8-9,16-17H,1-2,7H2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.225 g/mol  logS: -5.78726  SlogP: 4.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19343  Sterimol/B1: 3.41142  Sterimol/B2: 4.65749  Sterimol/B3: 5.02565
  Sterimol/B4: 6.7095  Sterimol/L: 13.5482 
 
 Surface and Volume Properties
  Accessible surface: 548.348  Positive charged surface: 242.155  Negative charged surface: 306.193  Volume: 314.625
  Hydrophobic surface: 522.898  Hydrophilic surface: 25.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.