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NCID-ZINC01865495

 MMsINC code: MMs02374970
Type: Neutral
Formula: C12H18N6
SMILES:   n1c(NCC)c2nc(C)c(nc2nc1NCC)C
InChI:   InChI=1/C12H18N6/c1-5-13-10-9-11(16-8(4)7(3)15-9)18-12(17-10)14-6-2/h5-6H2,1-4H3,(H2,13,14,16,17,18)

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Potential Energy
Epot(MMFF94)=41.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -2.61112  SlogP: 1.90024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265703  Sterimol/B1: 2.28071  Sterimol/B2: 2.37518  Sterimol/B3: 2.51321
  Sterimol/B4: 10.4214  Sterimol/L: 13.5999 
 
 Surface and Volume Properties
  Accessible surface: 514.156  Positive charged surface: 395.283  Negative charged surface: 118.872  Volume: 249.375
  Hydrophobic surface: 354.739  Hydrophilic surface: 159.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.