MMsINC Database Search


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MMsINC code: MMs00738477

Type: Neutral
Formula: C₁₇H₁₃Cl₃N₂

SMILES:

Clc1cc(ccc1Cl)CNc1nc2c(ccc(Cl)c2)c(c1)C

InChI:

InChI=1/C17H13Cl3N2/c1-10-6-17(22-16-8-12(18)3-4-13(10)16)21-9-11-2-5-14(19)15(20)7-11/h2-8H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9718 kcal/mol

Physical Properties
Molecular Weight: 351.664 g/mol	logS: -6.52583	SlogP: 6.38192	Reactive groups: 0

Topological Properties
Globularity: 0.0547495	Sterimol/B1: 2.15616	Sterimol/B2: 3.71788	Sterimol/B3: 4.64314
Sterimol/B4: 8.22959	Sterimol/L: 17.4662

Surface and Volume Properties
Accessible surface: 573.22	Positive charged surface: 233.245	Negative charged surface: 334.665	Volume: 307.375
Hydrophobic surface: 521.918	Hydrophilic surface: 51.302

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.