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NCID-ZINC05615905

 MMsINC code: MMs02480694
Type: Neutral
Formula: C13H8N2O3
SMILES:   O=C1c2c(-c3c1cccc3[N+](=O)[O-])c(N)ccc2
InChI:   InChI=1/C13H8N2O3/c14-9-5-1-3-7-11(9)12-8(13(7)16)4-2-6-10(12)15(17)18/h1-6H,14H2

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Potential Energy
Epot(MMFF94)=125.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.218 g/mol  logS: -4.74968  SlogP: 2.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168391  Sterimol/B1: 2.73932  Sterimol/B2: 2.8244  Sterimol/B3: 4.60917
  Sterimol/B4: 5.52015  Sterimol/L: 12.0238 
 
 Surface and Volume Properties
  Accessible surface: 400.47  Positive charged surface: 184.008  Negative charged surface: 205.515  Volume: 206.625
  Hydrophobic surface: 260.998  Hydrophilic surface: 139.472
 
 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.