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ASINEX-ZINC00261569

 MMsINC code: MMs00101952
Type: Neutral
Formula: C15H15N3O3
SMILES:   O(C)c1ccc(cc1O)\C=N\NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C15H15N3O3/c1-10-3-5-12(9-16-10)15(20)18-17-8-11-4-6-14(21-2)13(19)7-11/h3-9,19H,1-2H3,(H,18,20)/b17-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.28183  SlogP: 1.86812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041476  Sterimol/B1: 2.3753  Sterimol/B2: 2.51218  Sterimol/B3: 3.80402
  Sterimol/B4: 4.50972  Sterimol/L: 19.1933 
 
 Surface and Volume Properties
  Accessible surface: 553.209  Positive charged surface: 374.017  Negative charged surface: 179.192  Volume: 271.125
  Hydrophobic surface: 405.442  Hydrophilic surface: 147.767
 
 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


MMs00101953
ASINEX-ZINC00261569