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MMsINC code: MMs03752025

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₄

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OC2NC=CC=N2)cc1C(O)=O

InChI:

InChI=1/C18H13Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9,18,21H,(H,23,24)(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7032 kcal/mol

Physical Properties
Molecular Weight: 406.225 g/mol	logS: -4.59539	SlogP: 3.794	Reactive groups: 0

Topological Properties
Globularity: 0.0275701	Sterimol/B1: 2.63185	Sterimol/B2: 4.28622	Sterimol/B3: 4.8205
Sterimol/B4: 6.77502	Sterimol/L: 19.657

Surface and Volume Properties
Accessible surface: 619.156	Positive charged surface: 302.56	Negative charged surface: 316.595	Volume: 334.375
Hydrophobic surface: 442.958	Hydrophilic surface: 176.198

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03752026
PUBCHEM-ZINC06471158