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ASINEX-ZINC00313355

 MMsINC code: MMs00116543
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(CC)c1ccc(cc1)\C=N\NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C19H20N4O2/c1-4-25-16-7-5-15(6-8-16)12-20-22-19(24)18-14(3)21-17-11-13(2)9-10-23(17)18/h5-12H,4H2,1-3H3,(H,22,24)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.94329  SlogP: 3.24172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449211  Sterimol/B1: 2.50559  Sterimol/B2: 4.34603  Sterimol/B3: 5.54173
  Sterimol/B4: 6.44329  Sterimol/L: 20.2921 
 
 Surface and Volume Properties
  Accessible surface: 653.362  Positive charged surface: 401.716  Negative charged surface: 251.646  Volume: 332.875
  Hydrophobic surface: 531.884  Hydrophilic surface: 121.478
 
 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


MMs00116544
ASINEX-ZINC00313355