MMsINC Database Search


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MMsINC code: MMs02711725

Type: Neutral
Formula: C₁₈H₁₃Cl₃N₂

SMILES:

Clc1cc(Cl)ccc1\C=C(\Cn1ccnc1)/c1ccc(Cl)cc1

InChI:

InChI=1/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.496 kcal/mol

Physical Properties
Molecular Weight: 363.675 g/mol	logS: -6.13719	SlogP: 6.3505	Reactive groups: 0

Topological Properties
Globularity: 0.0487223	Sterimol/B1: 3.05503	Sterimol/B2: 3.29976	Sterimol/B3: 3.45417
Sterimol/B4: 7.84817	Sterimol/L: 16.5672

Surface and Volume Properties
Accessible surface: 554.732	Positive charged surface: 234.163	Negative charged surface: 320.569	Volume: 316.5
Hydrophobic surface: 515.136	Hydrophilic surface: 39.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.