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IBS-ZINC05347028

 MMsINC code: MMs01942286
Type: Neutral
Formula: C14H22N4O
SMILES:   o1c2ncnc(NCCN(CC)CC)c2c(C)c1C
InChI:   InChI=1/C14H22N4O/c1-5-18(6-2)8-7-15-13-12-10(3)11(4)19-14(12)17-9-16-13/h9H,5-8H2,1-4H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=43.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -3.63146  SlogP: 2.59334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601903  Sterimol/B1: 2.73651  Sterimol/B2: 4.44845  Sterimol/B3: 4.54695
  Sterimol/B4: 5.56869  Sterimol/L: 15.5886 
 
 Surface and Volume Properties
  Accessible surface: 534.101  Positive charged surface: 391.634  Negative charged surface: 137.142  Volume: 275.375
  Hydrophobic surface: 387.937  Hydrophilic surface: 146.164
 
 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


MMs01942287
IBS-ZINC05347028