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PUBCHEM-ZINC06380501

 MMsINC code: MMs03694446
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CNCCC
InChI:   InChI=1/C10H14N2O2/c1-2-6-11-8-9-4-3-5-10(7-9)12(13)14/h3-5,7,11H,2,6,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -2.44459  SlogP: 2.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597979  Sterimol/B1: 2.69229  Sterimol/B2: 3.52929  Sterimol/B3: 4.4479
  Sterimol/B4: 4.4607  Sterimol/L: 14.0858 
 
 Surface and Volume Properties
  Accessible surface: 423.723  Positive charged surface: 248.261  Negative charged surface: 175.461  Volume: 195.125
  Hydrophobic surface: 296.488  Hydrophilic surface: 127.235
 
 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


MMs03694447
PUBCHEM-ZINC06380501