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AURORAFEINCHEMIE-ZINC03953366

 MMsINC code: MMs00458357
Type: Neutral
Formula: C7H6N4O5
SMILES:   O=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChI:   InChI=1/C7H6N4O5/c8-6-4(7(9)12)1-3(10(13)14)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)

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Potential Energy
Epot(MMFF94)=85.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.148 g/mol  logS: -2.93834  SlogP: 0.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00515305  Sterimol/B1: 2.097  Sterimol/B2: 2.14872  Sterimol/B3: 4.53267
  Sterimol/B4: 5.65173  Sterimol/L: 11.1265 
 
 Surface and Volume Properties
  Accessible surface: 369.148  Positive charged surface: 151.345  Negative charged surface: 217.803  Volume: 166.125
  Hydrophobic surface: 74.8787  Hydrophilic surface: 294.2693
 
 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.