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NIH-ZINC03896185

 MMsINC code: MMs02526009
Type: Neutral
Formula: C17H19F2N3O
SMILES:   FC(F)c1nc(nc(c1)-c1ccc(cc1)C)NCC1OCCC1
InChI:   InChI=1/C17H19F2N3O/c1-11-4-6-12(7-5-11)14-9-15(16(18)19)22-17(21-14)20-10-13-3-2-8-23-13/h4-7,9,13,16H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.355 g/mol  logS: -4.90465  SlogP: 4.07602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196605  Sterimol/B1: 2.64822  Sterimol/B2: 3.07972  Sterimol/B3: 3.2338
  Sterimol/B4: 8.06261  Sterimol/L: 17.7441 
 
 Surface and Volume Properties
  Accessible surface: 587.939  Positive charged surface: 373.55  Negative charged surface: 209.078  Volume: 297.75
  Hydrophobic surface: 454.263  Hydrophilic surface: 133.676
 
 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.