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PUBCHEM-ZINC06524260

 MMsINC code: MMs03782349
Type: Neutral
Formula: C10H12FN3O2
SMILES:   FC1=CN(C2CC(C=C2)CO)C(=O)N=C1N
InChI:   InChI=1/C10H12FN3O2/c11-8-4-14(10(16)13-9(8)12)7-2-1-6(3-7)5-15/h1-2,4,6-7,15H,3,5H2,(H2,12,13,16)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=34.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.223 g/mol  logS: -1.30743  SlogP: 0.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933875  Sterimol/B1: 2.53449  Sterimol/B2: 3.14316  Sterimol/B3: 4.07092
  Sterimol/B4: 4.82227  Sterimol/L: 13.3179 
 
 Surface and Volume Properties
  Accessible surface: 405.077  Positive charged surface: 271.707  Negative charged surface: 133.37  Volume: 196.5
  Hydrophobic surface: 217.347  Hydrophilic surface: 187.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.