MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03175041

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C17H14ClN3O3/c18-11-3-4-14-12(6-11)13(16(21-14)17(23)24)7-15(22)20-9-10-2-1-5-19-8-10/h1-6,8,21H,7,9H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4808 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -3.24875	SlogP: 3.03977	Reactive groups: 0

Topological Properties
Globularity: 0.0361472	Sterimol/B1: 2.96181	Sterimol/B2: 3.39893	Sterimol/B3: 5.15592
Sterimol/B4: 7.62867	Sterimol/L: 16.6556

Surface and Volume Properties
Accessible surface: 583.701	Positive charged surface: 331.942	Negative charged surface: 247.829	Volume: 302.125
Hydrophobic surface: 411.866	Hydrophilic surface: 171.835

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

MMs03175042
PUBCHEM-ZINC04821562