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MAYBRIDGE-ZINC00116897

 MMsINC code: MMs02134446
Type: Tautomer
Formula: C11H16N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)C)C
InChI:   InChI=1/C11H16N6/c1-15-3-5-17(6-4-15)11-9-7-14-16(2)10(9)12-8-13-11/h7-8H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=107.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -1.51437  SlogP: 0.4743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388752  Sterimol/B1: 3.04119  Sterimol/B2: 3.07973  Sterimol/B3: 3.11001
  Sterimol/B4: 5.66416  Sterimol/L: 14.2021 
 
 Surface and Volume Properties
  Accessible surface: 445.932  Positive charged surface: 401.77  Negative charged surface: 39.9785  Volume: 224.875
  Hydrophobic surface: 356.103  Hydrophilic surface: 89.829
 
 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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Parent related molecule:


MMs02134445
MAYBRIDGE-ZINC00116897