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ASINEX-ZINC00261527

 MMsINC code: MMs00101943
Type: Tautomer
Formula: C15H15N3O2
SMILES:   O(C)c1cc(ccc1)\C=N/NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C15H15N3O2/c1-11-6-7-13(10-16-11)15(19)18-17-9-12-4-3-5-14(8-12)20-2/h3-10H,1-2H3,(H,18,19)/b17-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.64378  SlogP: 2.16252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213184  Sterimol/B1: 2.1824  Sterimol/B2: 2.22494  Sterimol/B3: 3.30398
  Sterimol/B4: 7.39692  Sterimol/L: 16.1179 
 
 Surface and Volume Properties
  Accessible surface: 507.606  Positive charged surface: 334.435  Negative charged surface: 173.171  Volume: 262.5
  Hydrophobic surface: 401.166  Hydrophilic surface: 106.44
 
 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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Parent related molecule:


MMs00101942
ASINEX-ZINC00261527