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KEYORGANICS-ZINC01396724

 MMsINC code: MMs02103605
Type: Neutral
Formula: C9H11F3N4O2
SMILES:   FC(F)(F)c1nc(nc(OC(=O)N(C)C)c1)NC
InChI:   InChI=1/C9H11F3N4O2/c1-13-7-14-5(9(10,11)12)4-6(15-7)18-8(17)16(2)3/h4H,1-3H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.207 g/mol  logS: -2.28806  SlogP: 1.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282623  Sterimol/B1: 2.48794  Sterimol/B2: 2.57663  Sterimol/B3: 2.69135
  Sterimol/B4: 7.88713  Sterimol/L: 13.1043 
 
 Surface and Volume Properties
  Accessible surface: 460.609  Positive charged surface: 324.994  Negative charged surface: 135.615  Volume: 211.625
  Hydrophobic surface: 271.264  Hydrophilic surface: 189.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.