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ASINEX-ZINC04511596

 MMsINC code: MMs00346176
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccccc1-n1nnc(C(=O)Nc2ccccc2C)c1C
InChI:   InChI=1/C18H18N4O2/c1-12-8-4-5-9-14(12)19-18(23)17-13(2)22(21-20-17)15-10-6-7-11-16(15)24-3/h4-11H,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=110.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.7062  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529082  Sterimol/B1: 2.18076  Sterimol/B2: 2.98569  Sterimol/B3: 4.92154
  Sterimol/B4: 6.15157  Sterimol/L: 17.4926 
 
 Surface and Volume Properties
  Accessible surface: 583.117  Positive charged surface: 351.965  Negative charged surface: 231.152  Volume: 312.75
  Hydrophobic surface: 508.861  Hydrophilic surface: 74.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.