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PUBCHEM-ZINC06491135

 MMsINC code: MMs03764771
Type: Neutral
Formula: C9H12FN3O4
SMILES:   FC1=CN(C2OC(OC2)(CO)C)C(=O)N=C1N
InChI:   InChI=1/C9H12FN3O4/c1-9(4-14)16-3-6(17-9)13-2-5(10)7(11)12-8(13)15/h2,6,14H,3-4H2,1H3,(H2,11,12,15)/t6-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.21 g/mol  logS: -1.39254  SlogP: -0.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884584  Sterimol/B1: 2.21946  Sterimol/B2: 3.79236  Sterimol/B3: 4.4125
  Sterimol/B4: 4.53167  Sterimol/L: 13.2165 
 
 Surface and Volume Properties
  Accessible surface: 422.326  Positive charged surface: 280.128  Negative charged surface: 142.198  Volume: 201.125
  Hydrophobic surface: 213.444  Hydrophilic surface: 208.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.