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MMsINC code: MMs03144671

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2797 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -3.40167	SlogP: 3.03977	Reactive groups: 0

Topological Properties
Globularity: 0.0343946	Sterimol/B1: 3.06699	Sterimol/B2: 3.33965	Sterimol/B3: 5.06952
Sterimol/B4: 7.69964	Sterimol/L: 16.658

Surface and Volume Properties
Accessible surface: 585.452	Positive charged surface: 324.204	Negative charged surface: 257.647	Volume: 302
Hydrophobic surface: 416.254	Hydrophilic surface: 169.198

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

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Ions/Tautomers related molecules

MMs03144672
PUBCHEM-ZINC04641671