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NCID-ZINC03200429

 MMsINC code: MMs02380498
Type: Neutral
Formula: C6H7N3O3
SMILES:   O=C1NC(=NC(=C1)C(OC)=O)N
InChI:   InChI=1/C6H7N3O3/c1-12-5(11)3-2-4(10)9-6(7)8-3/h2H,1H3,(H3,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-12.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -1.32078  SlogP: -1.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011841  Sterimol/B1: 2.37475  Sterimol/B2: 2.37524  Sterimol/B3: 3.56762
  Sterimol/B4: 4.87867  Sterimol/L: 10.5974 
 
 Surface and Volume Properties
  Accessible surface: 346.004  Positive charged surface: 238.585  Negative charged surface: 107.418  Volume: 141.75
  Hydrophobic surface: 133.972  Hydrophilic surface: 212.032
 
 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.