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ASINEX-ZINC04137022

 MMsINC code: MMs00309858
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)C12CCC(c3nc4c(nc13)cccc4)C2(C)C
InChI:   InChI=1/C16H16N2O2/c1-15(2)9-7-8-16(15,14(19)20)13-12(9)17-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,19,20)/t9-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=113.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -2.61293  SlogP: 2.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170599  Sterimol/B1: 1.98835  Sterimol/B2: 3.7265  Sterimol/B3: 5.70721
  Sterimol/B4: 6.0163  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 465.246  Positive charged surface: 289.403  Negative charged surface: 175.843  Volume: 254.375
  Hydrophobic surface: 323.225  Hydrophilic surface: 142.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00309859
ASINEX-ZINC04137022