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PUBCHEM-ZINC05286113

 MMsINC code: MMs03233520
Type: Neutral
Formula: C14H18N6O
SMILES:   OCC(c1nccn1C)(c1nccn1C)c1nccn1C
InChI:   InChI=1/C14H18N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-9,21H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=93.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.339 g/mol  logS: 0.50756  SlogP: 1.2914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.490164  Sterimol/B1: 3.5715  Sterimol/B2: 4.94823  Sterimol/B3: 5.8196
  Sterimol/B4: 5.88599  Sterimol/L: 11.7607 
 
 Surface and Volume Properties
  Accessible surface: 478.473  Positive charged surface: 410.244  Negative charged surface: 68.2287  Volume: 273.25
  Hydrophobic surface: 381.647  Hydrophilic surface: 96.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.