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NCID-ZINC01757426

 MMsINC code: MMs02365403
Type: Neutral
Formula: C7H5N3O6
SMILES:   Oc1c(NC=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H5N3O6/c11-3-8-5-1-4(9(13)14)2-6(7(5)12)10(15)16/h1-3,12H,(H,8,11)

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Potential Energy
Epot(MMFF94)=77.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.132 g/mol  logS: -2.70176  SlogP: 0.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243435  Sterimol/B1: 2.13868  Sterimol/B2: 2.74794  Sterimol/B3: 4.51376
  Sterimol/B4: 5.77566  Sterimol/L: 11.2443 
 
 Surface and Volume Properties
  Accessible surface: 373.239  Positive charged surface: 160.035  Negative charged surface: 213.204  Volume: 165.75
  Hydrophobic surface: 96.2471  Hydrophilic surface: 276.9919
 
 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.