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MMsINC code: MMs00634451

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1Cn1c2c([nH+]c1C)cccc2

InChI:

InChI=1/C15H12Cl2N2/c1-10-18-14-7-2-3-8-15(14)19(10)9-11-12(16)5-4-6-13(11)17/h2-8H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6182 kcal/mol

Physical Properties
Molecular Weight: 292.189 g/mol	logS: -4.90297	SlogP: 4.38532	Reactive groups: 0

Topological Properties
Globularity: 0.197724	Sterimol/B1: 1.969	Sterimol/B2: 4.42086	Sterimol/B3: 4.60923
Sterimol/B4: 8.48004	Sterimol/L: 12.0296

Surface and Volume Properties
Accessible surface: 477.141	Positive charged surface: 235.85	Negative charged surface: 241.291	Volume: 267
Hydrophobic surface: 434.683	Hydrophilic surface: 42.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00634452
CHEMBRIDGE-ZINC00615626