MMsINC Database Search


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MMsINC code: MMs02392904

Type: Neutral
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)=98.3713 kcal/mol

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

Topological Properties
Globularity: 0.00144188	Sterimol/B1: 2.097	Sterimol/B2: 2.20096	Sterimol/B3: 2.76736
Sterimol/B4: 6.50897	Sterimol/L: 19.7189

Surface and Volume Properties
Accessible surface: 587.867	Positive charged surface: 310.693	Negative charged surface: 266.102	Volume: 306.125
Hydrophobic surface: 404.316	Hydrophilic surface: 183.551

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:

Ions/Tautomers related molecules

MMs02392907
NCID-ZINC04683277