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PUBCHEM-ZINC05126128

 MMsINC code: MMs03205815
Type: Neutral
Formula: C22H16N4O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H16N4O3/c27-21(26-23-13-14-5-7-16(8-6-14)22(28)29)20-12-19(24-25-20)18-10-9-15-3-1-2-4-17(15)11-18/h1-13H,(H,24,25)(H,26,27)(H,28,29)/b23-13+

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Potential Energy
Epot(MMFF94)=102.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.395 g/mol  logS: -6.36957  SlogP: 3.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18914e-07  Sterimol/B1: 2.09802  Sterimol/B2: 2.1026  Sterimol/B3: 4.12216
  Sterimol/B4: 4.39737  Sterimol/L: 23.9508 
 
 Surface and Volume Properties
  Accessible surface: 682.58  Positive charged surface: 356.267  Negative charged surface: 315.242  Volume: 358.375
  Hydrophobic surface: 440.87  Hydrophilic surface: 241.71
 
 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


MMs03205816
PUBCHEM-ZINC05126128