MMsINC Database Search


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MMsINC code: MMs03154331

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃

SMILES:

Clc1cccc(Cl)c1CNc1ncc(n1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl3N3/c1-23-16(11-5-7-12(18)8-6-11)10-22-17(23)21-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4336 kcal/mol

Physical Properties
Molecular Weight: 366.679 g/mol	logS: -6.64726	SlogP: 6.285	Reactive groups: 0

Topological Properties
Globularity: 0.0508738	Sterimol/B1: 2.44496	Sterimol/B2: 4.22583	Sterimol/B3: 5.13379
Sterimol/B4: 5.83772	Sterimol/L: 18.5772

Surface and Volume Properties
Accessible surface: 582.218	Positive charged surface: 267.053	Negative charged surface: 315.165	Volume: 318.625
Hydrophobic surface: 548.247	Hydrophilic surface: 33.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.