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NCID-ZINC01691460

 MMsINC code: MMs02323533
Type: Neutral
Formula: C6H6ClF3N4
SMILES:   Clc1nc(nc(NC)c1N)C(F)(F)F
InChI:   InChI=1/C6H6ClF3N4/c1-12-4-2(11)3(7)13-5(14-4)6(8,9)10/h11H2,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.589 g/mol  logS: -2.05026  SlogP: 2.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465731  Sterimol/B1: 1.969  Sterimol/B2: 2.42786  Sterimol/B3: 2.77043
  Sterimol/B4: 8.0625  Sterimol/L: 9.77238 
 
 Surface and Volume Properties
  Accessible surface: 367.649  Positive charged surface: 174.085  Negative charged surface: 193.564  Volume: 162.625
  Hydrophobic surface: 159.795  Hydrophilic surface: 207.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.