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PUBCHEM-ZINC02571098

 MMsINC code: MMs02902752
Type: Neutral
Formula: C16H13Cl2F3N4O
SMILES:   Clc1nc(Cl)ccc1C(=O)N1CCN(CC1)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C16H13Cl2F3N4O/c17-12-3-2-11(14(18)23-12)15(26)25-7-5-24(6-8-25)13-4-1-10(9-22-13)16(19,20)21/h1-4,9H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.207 g/mol  logS: -4.23824  SlogP: 4.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687012  Sterimol/B1: 3.40226  Sterimol/B2: 4.02411  Sterimol/B3: 5.28162
  Sterimol/B4: 5.73081  Sterimol/L: 17.2043 
 
 Surface and Volume Properties
  Accessible surface: 585.201  Positive charged surface: 257.185  Negative charged surface: 328.017  Volume: 317.125
  Hydrophobic surface: 404.335  Hydrophilic surface: 180.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.