MMsINC Database Search


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MMsINC code: MMs02392905

Type: Tautomer
Formula: C₁₉H₁₄N₂O₄

SMILES:

Oc1ccc(N=Nc2ccc(cc2)-c2ccc(O)cc2)cc1C(O)=O

InChI:

InChI=1/C19H14N2O4/c22-16-8-3-13(4-9-16)12-1-5-14(6-2-12)20-21-15-7-10-18(23)17(11-15)19(24)25/h1-11,22-23H,(H,24,25)/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.011 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -4.94956	SlogP: 4.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0596024	Sterimol/B1: 2.29606	Sterimol/B2: 4.47156	Sterimol/B3: 4.8355
Sterimol/B4: 5.11255	Sterimol/L: 16.5839

Surface and Volume Properties
Accessible surface: 556.745	Positive charged surface: 280.65	Negative charged surface: 266.272	Volume: 301
Hydrophobic surface: 371.91	Hydrophilic surface: 184.835

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02392904
NCID-ZINC04683277