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PUBCHEM-ZINC05126165

 MMsINC code: MMs03205841
Type: Neutral
Formula: C20H16N4O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C20H16N4O3/c25-19(24-21-11-12-5-7-14(8-6-12)20(26)27)18-16-10-9-13-3-1-2-4-15(13)17(16)22-23-18/h1-8,11H,9-10H2,(H,22,23)(H,24,25)(H,26,27)/b21-11+

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Potential Energy
Epot(MMFF94)=107.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -5.02404  SlogP: 2.63734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00399535  Sterimol/B1: 2.63992  Sterimol/B2: 3.16844  Sterimol/B3: 3.87094
  Sterimol/B4: 4.73971  Sterimol/L: 21.4604 
 
 Surface and Volume Properties
  Accessible surface: 629.307  Positive charged surface: 370.712  Negative charged surface: 258.595  Volume: 329.25
  Hydrophobic surface: 388.49  Hydrophilic surface: 240.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03205842
PUBCHEM-ZINC05126165