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NCID-ZINC05004840

 MMsINC code: MMs02427086
Type: Neutral
Formula: C13H6N3O3+
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c1cccc2[N+]#N
InChI:   InChI=1/C13H6N3O3/c14-15-11-3-1-2-9-12(11)8-5-4-7(16(18)19)6-10(8)13(9)17/h1-6H/q+1

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Potential Energy
Epot(MMFF94)=95.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.209 g/mol  logS: -5.06942  SlogP: 3.29078  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.95474e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09947  Sterimol/B3: 4.33189
  Sterimol/B4: 6.00798  Sterimol/L: 13.4504 
 
 Surface and Volume Properties
  Accessible surface: 425.217  Positive charged surface: 148.149  Negative charged surface: 265.618  Volume: 212.75
  Hydrophobic surface: 241.632  Hydrophilic surface: 183.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.