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IBS-ZINC05399398

 MMsINC code: MMs01945639
Type: Neutral
Formula: C16H14N4O3
SMILES:   Oc1ccc(cc1)/C(=N\NC1=Nc2c(cccc2)C(=O)N1O)/C
InChI:   InChI=1/C16H14N4O3/c1-10(11-6-8-12(21)9-7-11)18-19-16-17-14-5-3-2-4-13(14)15(22)20(16)23/h2-9,21,23H,1H3,(H,17,19)/b18-10+

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Potential Energy
Epot(MMFF94)=94.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.313 g/mol  logS: -3.78741  SlogP: 2.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00375974  Sterimol/B1: 2.12662  Sterimol/B2: 2.50687  Sterimol/B3: 2.58985
  Sterimol/B4: 7.85129  Sterimol/L: 16.1484 
 
 Surface and Volume Properties
  Accessible surface: 544.885  Positive charged surface: 307.855  Negative charged surface: 237.03  Volume: 282.375
  Hydrophobic surface: 370.707  Hydrophilic surface: 174.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.