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IBS-ZINC05347082

 MMsINC code: MMs01942320
Type: Neutral
Formula: C12H18N4O
SMILES:   o1c2ncnc(NCCN(C)C)c2c(C)c1C
InChI:   InChI=1/C12H18N4O/c1-8-9(2)17-12-10(8)11(14-7-15-12)13-5-6-16(3)4/h7H,5-6H2,1-4H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=42.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: -2.97704  SlogP: 1.81314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361665  Sterimol/B1: 2.14481  Sterimol/B2: 3.01955  Sterimol/B3: 3.16897
  Sterimol/B4: 7.7716  Sterimol/L: 14.9876 
 
 Surface and Volume Properties
  Accessible surface: 477.994  Positive charged surface: 377.803  Negative charged surface: 94.3847  Volume: 240.875
  Hydrophobic surface: 375.214  Hydrophilic surface: 102.78
 
 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


MMs01942321
IBS-ZINC05347082