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IBS-ZINC05205613

 MMsINC code: MMs01929701
Type: Neutral
Formula: C17H17F3N4O
SMILES:   FC(F)(F)c1nn2c(N=C(C=C2NCCOC)C)c1-c1ccccc1
InChI:   InChI=1/C17H17F3N4O/c1-11-10-13(21-8-9-25-2)24-16(22-11)14(12-6-4-3-5-7-12)15(23-24)17(18,19)20/h3-7,10,21H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.344 g/mol  logS: -4.81079  SlogP: 4.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465798  Sterimol/B1: 2.00097  Sterimol/B2: 3.05405  Sterimol/B3: 3.70197
  Sterimol/B4: 9.44316  Sterimol/L: 17.4074 
 
 Surface and Volume Properties
  Accessible surface: 599.828  Positive charged surface: 367.377  Negative charged surface: 232.451  Volume: 308.5
  Hydrophobic surface: 459.243  Hydrophilic surface: 140.585
 
 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.