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IBS-ZINC05348045

 MMsINC code: MMs01942839
Type: Neutral
Formula: C15H21N3O
SMILES:   o1c2ncnc(NC3CCCCCC3)c2c(C)c1C
InChI:   InChI=1/C15H21N3O/c1-10-11(2)19-15-13(10)14(16-9-17-15)18-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=44.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -5.06551  SlogP: 3.97434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676056  Sterimol/B1: 2.01783  Sterimol/B2: 3.26832  Sterimol/B3: 3.70836
  Sterimol/B4: 7.33806  Sterimol/L: 14.8553 
 
 Surface and Volume Properties
  Accessible surface: 489.344  Positive charged surface: 355.319  Negative charged surface: 128.219  Volume: 265
  Hydrophobic surface: 404.38  Hydrophilic surface: 84.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.