MMsINC Database Search


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MMsINC code: MMs02096333

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₃+

SMILES:

Clc1ccccc1Cn1c2c([nH+]c1-c1cccnc1Cl)cccc2

InChI:

InChI=1/C19H13Cl2N3/c20-15-8-2-1-6-13(15)12-24-17-10-4-3-9-16(17)23-19(24)14-7-5-11-22-18(14)21/h1-11H,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0281 kcal/mol

Physical Properties
Molecular Weight: 355.248 g/mol	logS: -6.64946	SlogP: 5.1389	Reactive groups: 0

Topological Properties
Globularity: 0.172598	Sterimol/B1: 3.42378	Sterimol/B2: 3.46365	Sterimol/B3: 5.0478
Sterimol/B4: 6.75256	Sterimol/L: 13.3385

Surface and Volume Properties
Accessible surface: 527.632	Positive charged surface: 292.715	Negative charged surface: 234.917	Volume: 324.125
Hydrophobic surface: 474.082	Hydrophilic surface: 53.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02096334
KEYORGANICS-ZINC01386014