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APOLLO-ZINC03887467

 MMsINC code: MMs00056570
Type: Neutral
Formula: C8H10N2O3
SMILES:   OCCNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -1.76903  SlogP: 0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414805  Sterimol/B1: 2.51561  Sterimol/B2: 2.70642  Sterimol/B3: 2.72137
  Sterimol/B4: 6.72709  Sterimol/L: 11.441 
 
 Surface and Volume Properties
  Accessible surface: 374.851  Positive charged surface: 213.987  Negative charged surface: 160.864  Volume: 165.5
  Hydrophobic surface: 237.539  Hydrophilic surface: 137.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.