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ASINEX-ZINC00112777

 MMsINC code: MMs00076864
Type: Neutral
Formula: C18H18N4O3
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C18H18N4O3/c1-11-6-7-22-16(8-11)20-12(2)17(22)18(24)21-19-10-13-4-5-14(23)15(9-13)25-3/h4-10,23H,1-3H3,(H,21,24)/b19-10+

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Potential Energy
Epot(MMFF94)=98.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -3.25413  SlogP: 2.55722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747187  Sterimol/B1: 2.40836  Sterimol/B2: 4.23556  Sterimol/B3: 4.33886
  Sterimol/B4: 8.33755  Sterimol/L: 18.0604 
 
 Surface and Volume Properties
  Accessible surface: 630.719  Positive charged surface: 404.125  Negative charged surface: 226.593  Volume: 320.625
  Hydrophobic surface: 483.959  Hydrophilic surface: 146.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00076865
ASINEX-ZINC00112777