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IBS-ZINC02201374

 MMsINC code: MMs01800710
Type: Neutral
Formula: C17H20N4
SMILES:   n12nc(C)c(c1N=C(C=C2NC(C)C)C)-c1ccccc1
InChI:   InChI=1/C17H20N4/c1-11(2)18-15-10-12(3)19-17-16(13(4)20-21(15)17)14-8-6-5-7-9-14/h5-11,18H,1-4H3

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Potential Energy
Epot(MMFF94)=96.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.42649  SlogP: 3.76092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670607  Sterimol/B1: 1.969  Sterimol/B2: 3.3857  Sterimol/B3: 3.47643
  Sterimol/B4: 9.03105  Sterimol/L: 15.9657 
 
 Surface and Volume Properties
  Accessible surface: 557.869  Positive charged surface: 358.056  Negative charged surface: 199.813  Volume: 291.375
  Hydrophobic surface: 478.299  Hydrophilic surface: 79.57
 
 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.