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IFLAB-ZINC05250408

 MMsINC code: MMs02082040
Type: Neutral
Formula: C12H18N6
SMILES:   n1cnc2n(nnc2c1N1CCC(CC1)C)CC
InChI:   InChI=1/C12H18N6/c1-3-18-12-10(15-16-18)11(13-8-14-12)17-6-4-9(2)5-7-17/h8-9H,3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -2.55328  SlogP: 1.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467092  Sterimol/B1: 2.23054  Sterimol/B2: 2.90407  Sterimol/B3: 3.74319
  Sterimol/B4: 5.88211  Sterimol/L: 15.3876 
 
 Surface and Volume Properties
  Accessible surface: 477.296  Positive charged surface: 366.905  Negative charged surface: 110.39  Volume: 239.75
  Hydrophobic surface: 320.774  Hydrophilic surface: 156.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.