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PUBCHEM-ZINC04520873

 MMsINC code: MMs03127619
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1ccccc1NCC
InChI:   InChI=1/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -2.29878  SlogP: 2.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310698  Sterimol/B1: 2.42443  Sterimol/B2: 2.4903  Sterimol/B3: 4.33353
  Sterimol/B4: 4.93786  Sterimol/L: 11.2154 
 
 Surface and Volume Properties
  Accessible surface: 347.479  Positive charged surface: 188.05  Negative charged surface: 159.429  Volume: 160.25
  Hydrophobic surface: 240.351  Hydrophilic surface: 107.128
 
 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.