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IBS-ZINC05345465

 MMsINC code: MMs01941242
Type: Neutral
Formula: C13H20N4O
SMILES:   o1c2ncnc(NCCCN(C)C)c2c(C)c1C
InChI:   InChI=1/C13H20N4O/c1-9-10(2)18-13-11(9)12(15-8-16-13)14-6-5-7-17(3)4/h8H,5-7H2,1-4H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=30.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.33 g/mol  logS: -3.17881  SlogP: 2.20324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301094  Sterimol/B1: 2.19005  Sterimol/B2: 2.77609  Sterimol/B3: 3.41957
  Sterimol/B4: 7.82732  Sterimol/L: 16.0168 
 
 Surface and Volume Properties
  Accessible surface: 508.366  Positive charged surface: 406.374  Negative charged surface: 96.1857  Volume: 256
  Hydrophobic surface: 404.995  Hydrophilic surface: 103.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01941243
IBS-ZINC05345465