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PUBCHEM-ZINC05261200

 MMsINC code: MMs03228906
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1ccccc1NCCCC
InChI:   InChI=1/C10H14N2O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14/h4-7,11H,2-3,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -3.01577  SlogP: 2.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255057  Sterimol/B1: 2.45153  Sterimol/B2: 2.48239  Sterimol/B3: 4.56553
  Sterimol/B4: 4.73397  Sterimol/L: 13.6551 
 
 Surface and Volume Properties
  Accessible surface: 417.493  Positive charged surface: 243.769  Negative charged surface: 173.724  Volume: 193.75
  Hydrophobic surface: 308.833  Hydrophilic surface: 108.66
 
 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.