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ENAMINE-ZINC03370582

 MMsINC code: MMs01401522
Type: Neutral
Formula: C14H13F3N4O2
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)NNC(=C)c1ccccc1O
InChI:   InChI=1/C14H13F3N4O2/c1-9(10-4-2-3-5-11(10)22)18-19-13(23)8-21-7-6-12(20-21)14(15,16)17/h2-7,18,22H,1,8H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=107.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.278 g/mol  logS: -2.76199  SlogP: 2.4771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454453  Sterimol/B1: 2.097  Sterimol/B2: 2.62357  Sterimol/B3: 4.18661
  Sterimol/B4: 6.74493  Sterimol/L: 16.4327 
 
 Surface and Volume Properties
  Accessible surface: 559.915  Positive charged surface: 267.172  Negative charged surface: 292.743  Volume: 273.875
  Hydrophobic surface: 288.917  Hydrophilic surface: 270.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.