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PUBCHEM-ZINC02167930

 MMsINC code: MMs02879369
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1cc(N)c(cc1)CCCC
InChI:   InChI=1/C10H14N2O2/c1-2-3-4-8-5-6-9(12(13)14)7-10(8)11/h5-7H,2-4,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -3.60212  SlogP: 2.51957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792815  Sterimol/B1: 2.0845  Sterimol/B2: 3.65614  Sterimol/B3: 4.09486
  Sterimol/B4: 4.51457  Sterimol/L: 13.7217 
 
 Surface and Volume Properties
  Accessible surface: 406.568  Positive charged surface: 234.22  Negative charged surface: 172.348  Volume: 191
  Hydrophobic surface: 254.499  Hydrophilic surface: 152.069
 
 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.