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PUBCHEM-ZINC06382407

 MMsINC code: MMs03697373
Type: Neutral
Formula: C12H20N6O
SMILES:   OC(CNC1=NC=NC2=NC=NC12)CN(CC)CC
InChI:   InChI=1/C12H20N6O/c1-3-18(4-2)6-9(19)5-13-11-10-12(15-7-14-10)17-8-16-11/h7-10,19H,3-6H2,1-2H3,(H,13,14,15,16,17)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.333 g/mol  logS: -1.74413  SlogP: -0.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572112  Sterimol/B1: 2.59984  Sterimol/B2: 2.89099  Sterimol/B3: 3.84833
  Sterimol/B4: 6.56584  Sterimol/L: 14.6528 
 
 Surface and Volume Properties
  Accessible surface: 522.099  Positive charged surface: 403.342  Negative charged surface: 118.758  Volume: 262.125
  Hydrophobic surface: 278.287  Hydrophilic surface: 243.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03697374
PUBCHEM-ZINC06382407