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ACROSORGANICS-ZINC01700200

 MMsINC code: MMs00011371
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1cc(N(C)C)ccc1
InChI:   InChI=1/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -2.10252  SlogP: 1.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268182  Sterimol/B1: 2.37518  Sterimol/B2: 2.51427  Sterimol/B3: 3.73604
  Sterimol/B4: 5.08715  Sterimol/L: 11.2645 
 
 Surface and Volume Properties
  Accessible surface: 353.889  Positive charged surface: 213.452  Negative charged surface: 140.437  Volume: 159.75
  Hydrophobic surface: 270.787  Hydrophilic surface: 83.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.