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MMsINC code: MMs01011427

Type: Ionized
Formula: C₂₀H₁₄N₃O₃-

SMILES:

Oc1ccc(cc1)-c1nc2[nH]nc(c2c(c1)C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H15N3O3/c1-11-2-4-13(5-3-11)18-17-15(20(25)26)10-16(21-19(17)23-22-18)12-6-8-14(24)9-7-12/h2-10,24H,1H3,(H,25,26)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1313 kcal/mol

Physical Properties
Molecular Weight: 344.35 g/mol	logS: -6.7787	SlogP: 2.66942	Reactive groups: 0

Topological Properties
Globularity: 0.02104	Sterimol/B1: 2.89688	Sterimol/B2: 3.63424	Sterimol/B3: 3.90394
Sterimol/B4: 5.63702	Sterimol/L: 19.0281

Surface and Volume Properties
Accessible surface: 583.368	Positive charged surface: 309.051	Negative charged surface: 265.878	Volume: 315.75
Hydrophobic surface: 393.372	Hydrophilic surface: 189.996

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01011426
CHEMDIV-ZINC06748991