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MMsINC code: MMs03752026

Type: Ionized
Formula: C₁₈H₁₂Cl₂N₃O₄-

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)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2396 kcal/mol

Physical Properties
Molecular Weight: 405.217 g/mol	logS: -4.85584	SlogP: 2.4593	Reactive groups: 0

Topological Properties
Globularity: 0.0320197	Sterimol/B1: 2.23357	Sterimol/B2: 4.05234	Sterimol/B3: 4.69856
Sterimol/B4: 5.82854	Sterimol/L: 20.1211

Surface and Volume Properties
Accessible surface: 620.763	Positive charged surface: 264.581	Negative charged surface: 356.181	Volume: 334.625
Hydrophobic surface: 453.26	Hydrophilic surface: 167.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03752025
PUBCHEM-ZINC06471158