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IBS-ZINC00494219

 MMsINC code: MMs01739153
Type: Neutral
Formula: C11H15N5
SMILES:   n1c(cc(nc1-n1nc(cc1C)C)NC)C
InChI:   InChI=1/C11H15N5/c1-7-6-10(12-4)14-11(13-7)16-9(3)5-8(2)15-16/h5-6H,1-4H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=46.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -2.09128  SlogP: 1.62926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197229  Sterimol/B1: 2.5121  Sterimol/B2: 2.51526  Sterimol/B3: 4.27845
  Sterimol/B4: 5.80329  Sterimol/L: 13.5708 
 
 Surface and Volume Properties
  Accessible surface: 459.512  Positive charged surface: 331.403  Negative charged surface: 128.109  Volume: 222.125
  Hydrophobic surface: 380.763  Hydrophilic surface: 78.749
 
 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: no related molecules available.