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ASINEX-ZINC02713200

 MMsINC code: MMs00276788
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccc(NC(=O)c2nnn(c2C)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H18N4O2/c1-12-4-8-15(9-5-12)22-13(2)17(20-21-22)18(23)19-14-6-10-16(24-3)11-7-14/h4-11H,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=103.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.01965  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012671  Sterimol/B1: 2.6668  Sterimol/B2: 3.12149  Sterimol/B3: 3.6812
  Sterimol/B4: 4.30237  Sterimol/L: 20.7138 
 
 Surface and Volume Properties
  Accessible surface: 593.49  Positive charged surface: 347.835  Negative charged surface: 245.656  Volume: 310.625
  Hydrophobic surface: 496.752  Hydrophilic surface: 96.738
 
 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.