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APOLLO-ZINC00057700

 MMsINC code: MMs00042246
Type: Neutral
Formula: C12H12FN3O2
SMILES:   Fc1ccc(-n2ncc(C(OCC)=O)c2N)cc1
InChI:   InChI=1/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3

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Potential Energy
Epot(MMFF94)=72.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.245 g/mol  logS: -2.57485  SlogP: 1.7703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176733  Sterimol/B1: 2.50712  Sterimol/B2: 2.75803  Sterimol/B3: 3.29147
  Sterimol/B4: 4.18856  Sterimol/L: 16.431 
 
 Surface and Volume Properties
  Accessible surface: 466.109  Positive charged surface: 275.63  Negative charged surface: 190.479  Volume: 225.375
  Hydrophobic surface: 356.733  Hydrophilic surface: 109.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.