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NCID-ZINC01561295

 MMsINC code: MMs02223487
Type: Neutral
Formula: C10H9N3O7
SMILES:   O1C(=NN(CC(OCC)=O)C1=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9N3O7/c1-2-18-8(14)5-12-10(15)20-9(11-12)6-3-4-7(19-6)13(16)17/h3-4H,2,5H2,1H3

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Potential Energy
Epot(MMFF94)=76.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.196 g/mol  logS: -4.15333  SlogP: 0.8647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395381  Sterimol/B1: 2.80725  Sterimol/B2: 3.7371  Sterimol/B3: 3.9885
  Sterimol/B4: 6.07819  Sterimol/L: 16.5528 
 
 Surface and Volume Properties
  Accessible surface: 500.77  Positive charged surface: 258.935  Negative charged surface: 241.835  Volume: 224.375
  Hydrophobic surface: 228.839  Hydrophilic surface: 271.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.