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PUBCHEM-ZINC06382444

 MMsINC code: MMs03697479
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-/m0/s1

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Potential Energy
Epot(MMFF94)=66.2803 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: 0.082438  Sterimol/B1: 1.9768  Sterimol/B2: 3.41217  Sterimol/B3: 5.33901
  Sterimol/B4: 5.46073  Sterimol/L: 15.6231 
 
 Surface and Volume Properties
  Accessible surface: 517.688  Positive charged surface: 401.453  Negative charged surface: 116.235  Volume: 260.75
  Hydrophobic surface: 271.887  Hydrophilic surface: 245.801
 
 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


MMs03697480
PUBCHEM-ZINC06382444