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ASINEX-ZINC00279698

 MMsINC code: MMs00106905
Type: Neutral
Formula: C15H16N4
SMILES:   n1n(nc2cc(N)c(cc12)C)-c1ccc(cc1)CC
InChI:   InChI=1/C15H16N4/c1-3-11-4-6-12(7-5-11)19-17-14-8-10(2)13(16)9-15(14)18-19/h4-9H,3,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -3.74502  SlogP: 2.87349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161092  Sterimol/B1: 2.02019  Sterimol/B2: 3.43512  Sterimol/B3: 3.81755
  Sterimol/B4: 4.14007  Sterimol/L: 16.7885 
 
 Surface and Volume Properties
  Accessible surface: 500.295  Positive charged surface: 304.917  Negative charged surface: 195.378  Volume: 252.5
  Hydrophobic surface: 382.054  Hydrophilic surface: 118.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.