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NCID-ZINC01708264

 MMsINC code: MMs02336136
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)NC=C1CC(N)C(O)=O
InChI:   InChI=1/C7H9N3O4/c8-4(6(12)13)1-3-2-9-7(14)10-5(3)11/h2,4H,1,8H2,(H,12,13)(H2,9,10,11,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=4.04635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: 0.00824  SlogP: -1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701847  Sterimol/B1: 2.42423  Sterimol/B2: 2.93099  Sterimol/B3: 3.00678
  Sterimol/B4: 5.14141  Sterimol/L: 12.1548 
 
 Surface and Volume Properties
  Accessible surface: 354.347  Positive charged surface: 204.442  Negative charged surface: 149.905  Volume: 160.75
  Hydrophobic surface: 80.4391  Hydrophilic surface: 273.9079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.