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NCID-ZINC01717992

 MMsINC code: MMs02343402
Type: Neutral
Formula: C14H13ClF3N5O
SMILES:   Clc1ccc(cc1)-c1[nH]nc(C(F)(F)F)c1N=NN1CCOCC1
InChI:   InChI=1/C14H13ClF3N5O/c15-10-3-1-9(2-4-10)11-12(13(21-19-11)14(16,17)18)20-22-23-5-7-24-8-6-23/h1-4H,5-8H2,(H,19,21)/b22-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.739 g/mol  logS: -4.29315  SlogP: 4.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749057  Sterimol/B1: 2.27679  Sterimol/B2: 4.03702  Sterimol/B3: 5.68863
  Sterimol/B4: 6.24252  Sterimol/L: 14.3614 
 
 Surface and Volume Properties
  Accessible surface: 549.3  Positive charged surface: 296.53  Negative charged surface: 252.77  Volume: 288
  Hydrophobic surface: 392.34  Hydrophilic surface: 156.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.