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IBS-ZINC00546109

 MMsINC code: MMs01752523
Type: Neutral
Formula: C14H14N4O
SMILES:   O(C)c1cc(-n2nc3cc(C)c(N)cc3n2)ccc1
InChI:   InChI=1/C14H14N4O/c1-9-6-13-14(8-12(9)15)17-18(16-13)10-4-3-5-11(7-10)19-2/h3-8H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.293 g/mol  logS: -2.80626  SlogP: 2.31972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00532092  Sterimol/B1: 2.37678  Sterimol/B2: 2.5118  Sterimol/B3: 3.45205
  Sterimol/B4: 5.06508  Sterimol/L: 15.8668 
 
 Surface and Volume Properties
  Accessible surface: 490.412  Positive charged surface: 308.337  Negative charged surface: 182.075  Volume: 243.75
  Hydrophobic surface: 381.912  Hydrophilic surface: 108.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.