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PUBCHEM-ZINC05889461

 MMsINC code: MMs03430971
Type: Neutral
Formula: C18H14F3N5O2
SMILES:   FC(F)(F)C1(O)N(N=C(C1)c1cc2c(cc1)cccc2)C(=O)c1[nH]cnc1N
InChI:   InChI=1/C18H14F3N5O2/c19-18(20,21)17(28)8-13(12-6-5-10-3-1-2-4-11(10)7-12)25-26(17)16(27)14-15(22)24-9-23-14/h1-7,9,28H,8,22H2,(H,23,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.337 g/mol  logS: -5.36529  SlogP: 3.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023997  Sterimol/B1: 3.29847  Sterimol/B2: 3.57259  Sterimol/B3: 4.81047
  Sterimol/B4: 6.70823  Sterimol/L: 16.2184 
 
 Surface and Volume Properties
  Accessible surface: 581.763  Positive charged surface: 298.672  Negative charged surface: 272.02  Volume: 318.125
  Hydrophobic surface: 336.349  Hydrophilic surface: 245.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.