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PUBCHEM-ZINC05196860

 MMsINC code: MMs03223123
Type: Neutral
Formula: C8H10N2O3
SMILES:   O(CC)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C8H10N2O3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -2.27358  SlogP: 1.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227724  Sterimol/B1: 2.37615  Sterimol/B2: 2.3774  Sterimol/B3: 4.70501
  Sterimol/B4: 5.31542  Sterimol/L: 11.2923 
 
 Surface and Volume Properties
  Accessible surface: 371.973  Positive charged surface: 214.295  Negative charged surface: 157.678  Volume: 164.125
  Hydrophobic surface: 208.323  Hydrophilic surface: 163.65
 
 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.