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ENAMINE-ZINC03277527

 MMsINC code: MMs01346041
Type: Neutral
Formula: C17H12N3O3-
SMILES:   O=C([O-])c1cn(nc1\C(=N\O)\c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H13N3O3/c21-17(22)14-11-20(13-9-5-2-6-10-13)18-16(14)15(19-23)12-7-3-1-4-8-12/h1-11,23H,(H,21,22)/p-1/b19-15-

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Potential Energy
Epot(MMFF94)=94.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.301 g/mol  logS: -3.80959  SlogP: 1.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141055  Sterimol/B1: 2.28945  Sterimol/B2: 2.88067  Sterimol/B3: 5.64892
  Sterimol/B4: 7.39318  Sterimol/L: 15.3727 
 
 Surface and Volume Properties
  Accessible surface: 542.385  Positive charged surface: 254.819  Negative charged surface: 287.567  Volume: 284
  Hydrophobic surface: 378.556  Hydrophilic surface: 163.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01346042
ENAMINE-ZINC03277527