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ACROSORGANICS-ZINC00164794

 MMsINC code: MMs00006281
Type: Neutral
Formula: C7H4N2O3
SMILES:   O=C=Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.12 g/mol  logS: -2.10542  SlogP: 1.5621  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.84332e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.55565
  Sterimol/B4: 5.46908  Sterimol/L: 11.6703 
 
 Surface and Volume Properties
  Accessible surface: 325.334  Positive charged surface: 127.507  Negative charged surface: 197.827  Volume: 137.125
  Hydrophobic surface: 147.757  Hydrophilic surface: 177.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.