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NCID-ZINC05606505

 MMsINC code: MMs02479766
Type: Neutral
Formula: C7H5N3O5
SMILES:   O=C(N)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChI:   InChI=1/C7H5N3O5/c8-7(11)5-3-4(9(12)13)1-2-6(5)10(14)15/h1-3H,(H2,8,11)

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Potential Energy
Epot(MMFF94)=65.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.133 g/mol  logS: -3.21746  SlogP: 0.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398533  Sterimol/B1: 2.34915  Sterimol/B2: 3.09538  Sterimol/B3: 3.87685
  Sterimol/B4: 5.15314  Sterimol/L: 10.6488 
 
 Surface and Volume Properties
  Accessible surface: 358.358  Positive charged surface: 132.364  Negative charged surface: 225.995  Volume: 156.125
  Hydrophobic surface: 111.681  Hydrophilic surface: 246.677
 
 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.