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ASINEX-ZINC04894824

 MMsINC code: MMs00397411
Type: Neutral
Formula: C14H20N4O2
SMILES:   O=C(NN\C(=C/C(=O)Nc1ncccc1)\C)CCCC
InChI:   InChI=1/C14H20N4O2/c1-3-4-8-13(19)18-17-11(2)10-14(20)16-12-7-5-6-9-15-12/h5-7,9-10,17H,3-4,8H2,1-2H3,(H,18,19)(H,15,16,20)/b11-10-

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Potential Energy
Epot(MMFF94)=54.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -2.32825  SlogP: 1.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109142  Sterimol/B1: 2.46108  Sterimol/B2: 2.65095  Sterimol/B3: 3.25432
  Sterimol/B4: 8.11501  Sterimol/L: 18.1857 
 
 Surface and Volume Properties
  Accessible surface: 573.071  Positive charged surface: 390.015  Negative charged surface: 183.055  Volume: 275.5
  Hydrophobic surface: 441.722  Hydrophilic surface: 131.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00397412
ASINEX-ZINC04894824