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ASINEX-ZINC00327942

 MMsINC code: MMs00119226
Type: Neutral
Formula: C18H18N4O3
SMILES:   O(CC)c1cc(ccc1O)\C=N\NC(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C18H18N4O3/c1-3-25-15-10-13(7-8-14(15)23)11-19-21-18(24)17-12(2)20-16-6-4-5-9-22(16)17/h4-11,23H,3H2,1-2H3,(H,21,24)/b19-11+

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Potential Energy
Epot(MMFF94)=91.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -3.25094  SlogP: 2.55722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875179  Sterimol/B1: 2.62207  Sterimol/B2: 3.1424  Sterimol/B3: 5.39829
  Sterimol/B4: 6.73653  Sterimol/L: 18.0971 
 
 Surface and Volume Properties
  Accessible surface: 638.511  Positive charged surface: 393.7  Negative charged surface: 244.811  Volume: 321.875
  Hydrophobic surface: 471.03  Hydrophilic surface: 167.481
 
 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


MMs00119227
ASINEX-ZINC00327942