MMsINC Database Search


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MMsINC code: MMs02235286

Type: Neutral
Formula: C₁₁H₅Cl₃N₄

SMILES:

Clc1ccc(-n2ncc3c2nc(Cl)nc3Cl)cc1

InChI:

InChI=1/C11H5Cl3N4/c12-6-1-3-7(4-2-6)18-10-8(5-15-18)9(13)16-11(14)17-10/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2901 kcal/mol

Physical Properties
Molecular Weight: 299.548 g/mol	logS: -6.1687	SlogP: 3.7757	Reactive groups: 1

Topological Properties
Globularity: 0.0289129	Sterimol/B1: 2.45353	Sterimol/B2: 3.04671	Sterimol/B3: 3.08411
Sterimol/B4: 6.96825	Sterimol/L: 14.7346

Surface and Volume Properties
Accessible surface: 466.159	Positive charged surface: 148.006	Negative charged surface: 313.052	Volume: 231.75
Hydrophobic surface: 414.194	Hydrophilic surface: 51.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.