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ACROSORGANICS-ZINC03958399

 MMsINC code: MMs00016435
Type: Ionized
Formula: C6H4N3O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])cnc1N
InChI:   InChI=1/C6H5N3O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H2,7,8)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=15.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.115 g/mol  logS: -1.17896  SlogP: -1.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85069e-08  Sterimol/B1: 2.09713  Sterimol/B2: 2.09717  Sterimol/B3: 3.67183
  Sterimol/B4: 4.61163  Sterimol/L: 10.4938 
 
 Surface and Volume Properties
  Accessible surface: 320.73  Positive charged surface: 137.945  Negative charged surface: 182.785  Volume: 139
  Hydrophobic surface: 77.4298  Hydrophilic surface: 243.3002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00016434
ACROSORGANICS-ZINC03958399