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NIH-ZINC01087486

 MMsINC code: MMs02522840
Type: Neutral
Formula: C11H14F6N4O2
SMILES:   FC(F)(F)COc1nc(nc(OCC(F)(F)F)n1)NC(CC)C
InChI:   InChI=1/C11H14F6N4O2/c1-3-6(2)18-7-19-8(22-4-10(12,13)14)21-9(20-7)23-5-11(15,16)17/h6H,3-5H2,1-2H3,(H,18,19,20,21)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.247 g/mol  logS: -5.17481  SlogP: 3.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927161  Sterimol/B1: 2.10892  Sterimol/B2: 4.62439  Sterimol/B3: 5.50735
  Sterimol/B4: 6.99579  Sterimol/L: 14.1954 
 
 Surface and Volume Properties
  Accessible surface: 558.097  Positive charged surface: 259.227  Negative charged surface: 298.87  Volume: 264.125
  Hydrophobic surface: 203.29  Hydrophilic surface: 354.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.