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ASINEX-ZINC00064666

 MMsINC code: MMs00067824
Type: Neutral
Formula: C16H16N4O
SMILES:   O=C1N(CC=C)C(=Nc2n(ncc12)-c1ccccc1)CC
InChI:   InChI=1/C16H16N4O/c1-3-10-19-14(4-2)18-15-13(16(19)21)11-17-20(15)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3

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Potential Energy
Epot(MMFF94)=67.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -3.25599  SlogP: 2.9541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532096  Sterimol/B1: 2.51749  Sterimol/B2: 2.52381  Sterimol/B3: 3.95031
  Sterimol/B4: 8.58595  Sterimol/L: 15.1093 
 
 Surface and Volume Properties
  Accessible surface: 512.783  Positive charged surface: 305.898  Negative charged surface: 206.884  Volume: 276.5
  Hydrophobic surface: 381.816  Hydrophilic surface: 130.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.