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NCID-ZINC04748282

 MMsINC code: MMs02400255
Type: Neutral
Formula: C8H9N3O4
SMILES:   O(C(=O)NNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C8H9N3O4/c1-15-8(12)10-9-6-2-4-7(5-3-6)11(13)14/h2-5,9H,1H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=61.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -2.15131  SlogP: 1.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00559146  Sterimol/B1: 2.37487  Sterimol/B2: 2.37524  Sterimol/B3: 3.34054
  Sterimol/B4: 4.06217  Sterimol/L: 14.2602 
 
 Surface and Volume Properties
  Accessible surface: 407.074  Positive charged surface: 219.55  Negative charged surface: 187.523  Volume: 178.875
  Hydrophobic surface: 238.882  Hydrophilic surface: 168.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.