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PUBCHEM-ZINC06025299

 MMsINC code: MMs03500311
Type: Neutral
Formula: C13H17N3O
SMILES:   OCCNCc1cn[nH]c1-c1ccc(cc1)C
InChI:   InChI=1/C13H17N3O/c1-10-2-4-11(5-3-10)13-12(9-15-16-13)8-14-6-7-17/h2-5,9,14,17H,6-8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=48.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.22798  SlogP: 1.73342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176011  Sterimol/B1: 3.28196  Sterimol/B2: 3.46115  Sterimol/B3: 3.72209
  Sterimol/B4: 7.60478  Sterimol/L: 12.3365 
 
 Surface and Volume Properties
  Accessible surface: 478.314  Positive charged surface: 344.877  Negative charged surface: 133.437  Volume: 236.875
  Hydrophobic surface: 352.087  Hydrophilic surface: 126.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03500312
PUBCHEM-ZINC06025299