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PUBCHEM-ZINC06523967

 MMsINC code: MMs03782026
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)NC(=C1)CC(N)C(O)=O
InChI:   InChI=1/C7H9N3O4/c8-4(6(12)13)1-3-2-5(11)10-7(14)9-3/h2,4H,1,8H2,(H,12,13)(H2,9,10,11,14)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=2.20062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -0.28097  SlogP: -1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797711  Sterimol/B1: 2.43299  Sterimol/B2: 2.72306  Sterimol/B3: 3.61649
  Sterimol/B4: 5.12413  Sterimol/L: 11.4779 
 
 Surface and Volume Properties
  Accessible surface: 358.577  Positive charged surface: 202.528  Negative charged surface: 156.049  Volume: 161.875
  Hydrophobic surface: 71.3582  Hydrophilic surface: 287.2188
 
 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.