MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02113542

Type: Neutral
Formula: C₁₉H₁₃Cl₃N₃+

SMILES:

Clc1cc(Cl)ccc1Cn1c2c([nH+]c1-c1cccnc1Cl)cccc2

InChI:

InChI=1/C19H12Cl3N3/c20-13-8-7-12(15(21)10-13)11-25-17-6-2-1-5-16(17)24-19(25)14-4-3-9-23-18(14)22/h1-10H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1769 kcal/mol

Physical Properties
Molecular Weight: 389.693 g/mol	logS: -7.38375	SlogP: 5.7923	Reactive groups: 0

Topological Properties
Globularity: 0.171756	Sterimol/B1: 4.19774	Sterimol/B2: 4.30807	Sterimol/B3: 4.79802
Sterimol/B4: 5.57013	Sterimol/L: 14.0201

Surface and Volume Properties
Accessible surface: 546.6	Positive charged surface: 263.43	Negative charged surface: 283.17	Volume: 337.5
Hydrophobic surface: 495.239	Hydrophilic surface: 51.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02113543
KEYORGANICS-ZINC03134590