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CHEMBRIDGE-ZINC00678334

 MMsINC code: MMs00639769
Type: Neutral
Formula: C18H13F3N6O3
SMILES:   FC(F)(F)Oc1ccc(NC(=O)Cn2c3c(nc2-c2nonc2N)cccc3)cc1
InChI:   InChI=1/C18H13F3N6O3/c19-18(20,21)29-11-7-5-10(6-8-11)23-14(28)9-27-13-4-2-1-3-12(13)24-17(27)15-16(22)26-30-25-15/h1-8H,9H2,(H2,22,26)(H,23,28)

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Potential Energy
Epot(MMFF94)=120.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.335 g/mol  logS: -6.21012  SlogP: 3.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08966  Sterimol/B1: 2.81005  Sterimol/B2: 2.98562  Sterimol/B3: 4.66601
  Sterimol/B4: 9.80535  Sterimol/L: 16.6406 
 
 Surface and Volume Properties
  Accessible surface: 623.032  Positive charged surface: 312.916  Negative charged surface: 310.116  Volume: 332.875
  Hydrophobic surface: 317.587  Hydrophilic surface: 305.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.