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MAYBRIDGE-ZINC04334885

 MMsINC code: MMs02167941
Type: Neutral
Formula: C12H14N6O
SMILES:   o1cccc1CNCCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H14N6O/c13-11-10-12(16-7-15-11)18(8-17-10)4-3-14-6-9-2-1-5-19-9/h1-2,5,7-8,14H,3-4,6H2,(H2,13,15,16)

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Potential Energy
Epot(MMFF94)=37.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.285 g/mol  logS: -2.6845  SlogP: 1.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328248  Sterimol/B1: 2.97107  Sterimol/B2: 3.38669  Sterimol/B3: 4.05123
  Sterimol/B4: 5.25232  Sterimol/L: 16.8656 
 
 Surface and Volume Properties
  Accessible surface: 498.312  Positive charged surface: 352.582  Negative charged surface: 145.73  Volume: 241.25
  Hydrophobic surface: 307.052  Hydrophilic surface: 191.26
 
 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


MMs02167942
MAYBRIDGE-ZINC04334885