MMsINC Database Search


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MMsINC code: MMs01126637

Type: Neutral
Formula: C₁₇H₁₆Cl₃N₃O₂

SMILES:

Clc1cc(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C17H16Cl3N3O2/c18-13-3-1-11(9-14(13)19)21-17(24)22-12-2-4-16(15(20)10-12)23-5-7-25-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.365 kcal/mol

Physical Properties
Molecular Weight: 400.693 g/mol	logS: -5.67381	SlogP: 5.1274	Reactive groups: 0

Topological Properties
Globularity: 0.0482121	Sterimol/B1: 3.16793	Sterimol/B2: 4.19948	Sterimol/B3: 4.5546
Sterimol/B4: 5.04423	Sterimol/L: 18.3689

Surface and Volume Properties
Accessible surface: 618.744	Positive charged surface: 328.389	Negative charged surface: 290.355	Volume: 335.625
Hydrophobic surface: 534.48	Hydrophilic surface: 84.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.