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MMsINC code: MMs01529533

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₂+

SMILES:

Clc1cc2[nH+]c(n(c2cc1)Cc1ccccc1)CCl

InChI:

InChI=1/C15H12Cl2N2/c16-9-15-18-13-8-12(17)6-7-14(13)19(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8583 kcal/mol

Physical Properties
Molecular Weight: 292.189 g/mol	logS: -4.74705	SlogP: 4.4287	Reactive groups: 1

Topological Properties
Globularity: 0.147859	Sterimol/B1: 2.594	Sterimol/B2: 2.80365	Sterimol/B3: 4.57657
Sterimol/B4: 7.02993	Sterimol/L: 14.5749

Surface and Volume Properties
Accessible surface: 496.383	Positive charged surface: 238.957	Negative charged surface: 257.426	Volume: 268
Hydrophobic surface: 378.856	Hydrophilic surface: 117.527

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

MMs01529534
ENAMINE-ZINC03888492