MMsINC Database Search


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MMsINC code: MMs00855421

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1-c1[nH+]c(c2n1C=CC=C2)-c1ccccc1

InChI:

InChI=1/C19H12Cl2N2/c20-14-9-10-15(16(21)12-14)19-22-18(13-6-2-1-3-7-13)17-8-4-5-11-23(17)19/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.205 kcal/mol

Physical Properties
Molecular Weight: 340.233 g/mol	logS: -7.46185	SlogP: 5.4405	Reactive groups: 0

Topological Properties
Globularity: 0.0886785	Sterimol/B1: 2.71604	Sterimol/B2: 3.26398	Sterimol/B3: 4.69284
Sterimol/B4: 7.73717	Sterimol/L: 16.2831

Surface and Volume Properties
Accessible surface: 564.804	Positive charged surface: 267.781	Negative charged surface: 297.023	Volume: 311
Hydrophobic surface: 528.09	Hydrophilic surface: 36.714

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00855422
CHEMDIV-ZINC00564700