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APOLLO-ZINC02383476

 MMsINC code: MMs00051930
Type: Neutral
Formula: C16H14ClF3N4O
SMILES:   Clc1ncccc1C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
InChI:   InChI=1/C16H14ClF3N4O/c17-13-11(3-1-5-21-13)15(25)24-9-7-23(8-10-24)14-12(16(18,19)20)4-2-6-22-14/h1-6H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.762 g/mol  logS: -3.19269  SlogP: 3.4227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142129  Sterimol/B1: 2.50856  Sterimol/B2: 4.27889  Sterimol/B3: 4.57451
  Sterimol/B4: 6.27858  Sterimol/L: 15.0198 
 
 Surface and Volume Properties
  Accessible surface: 546.269  Positive charged surface: 303.245  Negative charged surface: 243.024  Volume: 302.875
  Hydrophobic surface: 402.045  Hydrophilic surface: 144.224
 
 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.