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MMsINC code: MMs01583740

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₄+

SMILES:

Clc1ccc(cc1)\C=N\Nc1[nH+]c2cc(Cl)ccc2[nH]1

InChI:

InChI=1/C14H10Cl2N4/c15-10-3-1-9(2-4-10)8-17-20-14-18-12-6-5-11(16)7-13(12)19-14/h1-8H,(H2,18,19,20)/p+1/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2959 kcal/mol

Physical Properties
Molecular Weight: 306.176 g/mol	logS: -5.47254	SlogP: 3.7348	Reactive groups: 0

Topological Properties
Globularity: 7.32983e-07	Sterimol/B1: 2.09755	Sterimol/B2: 2.10496	Sterimol/B3: 3.86755
Sterimol/B4: 4.9565	Sterimol/L: 17.5959

Surface and Volume Properties
Accessible surface: 535.462	Positive charged surface: 262.957	Negative charged surface: 272.505	Volume: 270
Hydrophobic surface: 413.139	Hydrophilic surface: 122.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01583741
ENAMINE-ZINC05072629