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NCID-ZINC01716477

 MMsINC code: MMs02342081
Type: Neutral
Formula: C8H8N2O4
SMILES:   O(C(=O)NC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8N2O4/c1-9-8(11)14-7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=40.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -2.36249  SlogP: 1.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479481  Sterimol/B1: 2.39117  Sterimol/B2: 3.4171  Sterimol/B3: 3.48615
  Sterimol/B4: 3.93984  Sterimol/L: 13.5497 
 
 Surface and Volume Properties
  Accessible surface: 384.265  Positive charged surface: 212.015  Negative charged surface: 172.25  Volume: 168.125
  Hydrophobic surface: 235.33  Hydrophilic surface: 148.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.