MMsINC Database Search


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MMsINC code: MMs01535029

Type: Ionized
Formula: C₂₀H₁₃ClN₃O₂-

SMILES:

Clc1ccc(cc1)Cn1ncc2c1nc(cc2C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C20H14ClN3O2/c21-15-8-6-13(7-9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4229 kcal/mol

Physical Properties
Molecular Weight: 362.796 g/mol	logS: -6.66775	SlogP: 3.4299	Reactive groups: 0

Topological Properties
Globularity: 0.122948	Sterimol/B1: 2.68782	Sterimol/B2: 3.74251	Sterimol/B3: 4.65591
Sterimol/B4: 9.61521	Sterimol/L: 14.2289

Surface and Volume Properties
Accessible surface: 595.815	Positive charged surface: 279.578	Negative charged surface: 306.962	Volume: 328.25
Hydrophobic surface: 483.379	Hydrophilic surface: 112.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01535028
ENAMINE-ZINC04207431