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PUBCHEM-ZINC00449134

 MMsINC code: MMs02685723
Type: Neutral
Formula: C10H16F3N5O
SMILES:   FC(F)(F)COc1nc(nc(n1)NC)NC(CC)C
InChI:   InChI=1/C10H16F3N5O/c1-4-6(2)15-8-16-7(14-3)17-9(18-8)19-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,16,17,18)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.266 g/mol  logS: -3.8379  SlogP: 2.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101079  Sterimol/B1: 2.11047  Sterimol/B2: 5.17819  Sterimol/B3: 5.50757
  Sterimol/B4: 5.57261  Sterimol/L: 13.462 
 
 Surface and Volume Properties
  Accessible surface: 510.179  Positive charged surface: 326.678  Negative charged surface: 183.501  Volume: 240.25
  Hydrophobic surface: 253.661  Hydrophilic surface: 256.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.