MMsINC Database Search


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MMsINC code: MMs02877461

Type: Neutral
Formula: C₁₆H₉Cl₃N₂

SMILES:

Clc1ccc(cc1)-c1nc(Cl)nc(c1)-c1ccc(Cl)cc1

InChI:

InChI=1/C16H9Cl3N2/c17-12-5-1-10(2-6-12)14-9-15(21-16(19)20-14)11-3-7-13(18)8-4-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1009 kcal/mol

Physical Properties
Molecular Weight: 335.621 g/mol	logS: -7.88271	SlogP: 5.7708	Reactive groups: 1

Topological Properties
Globularity: 4.55423e-07	Sterimol/B1: 2.10017	Sterimol/B2: 2.10057	Sterimol/B3: 5.33875
Sterimol/B4: 5.73607	Sterimol/L: 16.9958

Surface and Volume Properties
Accessible surface: 539.109	Positive charged surface: 161.966	Negative charged surface: 366.072	Volume: 283.5
Hydrophobic surface: 503.942	Hydrophilic surface: 35.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.