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ASINEX-ZINC06110608

 MMsINC code: MMs00441594
Type: Neutral
Formula: C16H16N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H16N4O2/c21-16(18-7-4-9-20-10-8-17-12-20)14-11-15(22-19-14)13-5-2-1-3-6-13/h1-3,5-6,8,10-12H,4,7,9H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=53.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -3.2198  SlogP: 2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175945  Sterimol/B1: 3.47461  Sterimol/B2: 3.61268  Sterimol/B3: 3.73479
  Sterimol/B4: 4.31357  Sterimol/L: 20.0373 
 
 Surface and Volume Properties
  Accessible surface: 573.481  Positive charged surface: 364.37  Negative charged surface: 209.111  Volume: 284.5
  Hydrophobic surface: 454.735  Hydrophilic surface: 118.746
 
 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.