MMsINC Database Search


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MMsINC code: MMs02108932

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₃+

SMILES:

Clc1ncccc1-c1[nH+]c2cc(Cl)ccc2n1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2311 kcal/mol

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

Topological Properties
Globularity: 0.177744	Sterimol/B1: 2.26423	Sterimol/B2: 3.90896	Sterimol/B3: 4.56043
Sterimol/B4: 8.0282	Sterimol/L: 14.5307

Surface and Volume Properties
Accessible surface: 547.172	Positive charged surface: 287.55	Negative charged surface: 259.622	Volume: 323.25
Hydrophobic surface: 490.424	Hydrophilic surface: 56.748

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

MMs02108933
KEYORGANICS-ZINC01405215