MMsINC Database Search


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MMsINC code: MMs02403756

Type: Neutral
Formula: C₁₇H₁₈Cl₃N₃

SMILES:

Clc1ccccc1N=Nc1ccc(N(CCCl)CCCl)cc1C

InChI:

InChI=1/C17H18Cl3N3/c1-13-12-14(23(10-8-18)11-9-19)6-7-16(13)21-22-17-5-3-2-4-15(17)20/h2-7,12H,8-11H2,1H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4624 kcal/mol

Physical Properties
Molecular Weight: 370.711 g/mol	logS: -5.63041	SlogP: 6.34782	Reactive groups: 1

Topological Properties
Globularity: 0.0311112	Sterimol/B1: 2.35259	Sterimol/B2: 2.62996	Sterimol/B3: 3.82293
Sterimol/B4: 8.66309	Sterimol/L: 17.2325

Surface and Volume Properties
Accessible surface: 622.702	Positive charged surface: 276.438	Negative charged surface: 346.263	Volume: 335
Hydrophobic surface: 467.553	Hydrophilic surface: 155.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.