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PUBCHEM-ZINC06524280

 MMsINC code: MMs03782372
Type: Neutral
Formula: C8H8FN3O2
SMILES:   FC1=CN(C=C=CCO)C(=O)N=C1N
InChI:   InChI=1/C8H8FN3O2/c9-6-5-12(3-1-2-4-13)8(14)11-7(6)10/h2-3,5,13H,4H2,(H2,10,11,14)/t1-/m0/s1

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Potential Energy
Epot(MMFF94)=40.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.169 g/mol  logS: -0.85404  SlogP: 0.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389157  Sterimol/B1: 2.6436  Sterimol/B2: 2.64798  Sterimol/B3: 3.40557
  Sterimol/B4: 5.1538  Sterimol/L: 12.2361 
 
 Surface and Volume Properties
  Accessible surface: 376.313  Positive charged surface: 247.913  Negative charged surface: 128.4  Volume: 167.5
  Hydrophobic surface: 186.03  Hydrophilic surface: 190.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.