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CHEMBLOCK-ZINC00032766

 MMsINC code: MMs00485885
Type: Neutral
Formula: C13H12F3N3O3
SMILES:   FC(F)(F)Oc1ccc(-n2ncc(C(OCC)=O)c2N)cc1
InChI:   InChI=1/C13H12F3N3O3/c1-2-21-12(20)10-7-18-19(11(10)17)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,2,17H2,1H3

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Potential Energy
Epot(MMFF94)=91.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.251 g/mol  logS: -3.4692  SlogP: 2.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016974  Sterimol/B1: 2.80946  Sterimol/B2: 2.81742  Sterimol/B3: 3.69461
  Sterimol/B4: 3.98205  Sterimol/L: 18.4055 
 
 Surface and Volume Properties
  Accessible surface: 519.108  Positive charged surface: 268.227  Negative charged surface: 250.881  Volume: 255.125
  Hydrophobic surface: 292.177  Hydrophilic surface: 226.931
 
 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.