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NCID-ZINC01714503

 MMsINC code: MMs02340628
Type: Neutral
Formula: C8H9N3O4
SMILES:   O(NC(=O)N)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H9N3O4/c9-8(12)10-15-5-6-2-1-3-7(4-6)11(13)14/h1-4H,5H2,(H3,9,10,12)

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Potential Energy
Epot(MMFF94)=42.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -2.52301  SlogP: 0.9611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629644  Sterimol/B1: 2.44709  Sterimol/B2: 3.34462  Sterimol/B3: 3.46792
  Sterimol/B4: 6.47168  Sterimol/L: 13.7535 
 
 Surface and Volume Properties
  Accessible surface: 416.929  Positive charged surface: 212.228  Negative charged surface: 204.701  Volume: 177.125
  Hydrophobic surface: 174.83  Hydrophilic surface: 242.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.