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NCID-ZINC01726238

 MMsINC code: MMs02349961
Type: Neutral
Formula: C6H5IN2O2
SMILES:   Ic1ccc(N)cc1[N+](=O)[O-]
InChI:   InChI=1/C6H5IN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.022 g/mol  logS: -2.88751  SlogP: 1.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.98781e-07  Sterimol/B1: 2.35645  Sterimol/B2: 2.35955  Sterimol/B3: 3.16072
  Sterimol/B4: 5.41259  Sterimol/L: 10.1017 
 
 Surface and Volume Properties
  Accessible surface: 337.151  Positive charged surface: 125.13  Negative charged surface: 212.022  Volume: 153.5
  Hydrophobic surface: 207.081  Hydrophilic surface: 130.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.