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ENAMINE-ZINC05157975

 MMsINC code: MMs01593537
Type: Neutral
Formula: C11H16N4
SMILES:   n1c(cc(nc1NN=C1CCCC1)C)C
InChI:   InChI=1/C11H16N4/c1-8-7-9(2)13-11(12-8)15-14-10-5-3-4-6-10/h7H,3-6H2,1-2H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=36.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -1.98541  SlogP: 2.43534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260315  Sterimol/B1: 2.09021  Sterimol/B2: 2.7329  Sterimol/B3: 2.94193
  Sterimol/B4: 7.25135  Sterimol/L: 13.7566 
 
 Surface and Volume Properties
  Accessible surface: 463.73  Positive charged surface: 333.933  Negative charged surface: 129.797  Volume: 213.25
  Hydrophobic surface: 398.639  Hydrophilic surface: 65.091
 
 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.