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NCID-ZINC01589876

 MMsINC code: MMs02245027
Type: Neutral
Formula: C11H14N6
SMILES:   n1cnc2n(cnc2c1NN)C1CCCC=C1
InChI:   InChI=1/C11H14N6/c12-16-10-9-11(14-6-13-10)17(7-15-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5,12H2,(H,13,14,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=59.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.275 g/mol  logS: -2.63159  SlogP: 1.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734929  Sterimol/B1: 2.52276  Sterimol/B2: 3.42633  Sterimol/B3: 3.70847
  Sterimol/B4: 5.88348  Sterimol/L: 14.5244 
 
 Surface and Volume Properties
  Accessible surface: 443.467  Positive charged surface: 339.908  Negative charged surface: 103.559  Volume: 218.5
  Hydrophobic surface: 236.565  Hydrophilic surface: 206.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.