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MMsINC code: MMs01731502

Type: Tautomer
Formula: C₁₃H₁₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1cc([nH+]c(N)c1C#N)C

InChI:

InChI=1/C13H10ClN3/c1-8-6-11(12(7-15)13(16)17-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3629 kcal/mol

Physical Properties
Molecular Weight: 244.705 g/mol	logS: -3.95948	SlogP: 2.5834	Reactive groups: 0

Topological Properties
Globularity: 0.104707	Sterimol/B1: 2.16788	Sterimol/B2: 3.33294	Sterimol/B3: 3.75291
Sterimol/B4: 7.75139	Sterimol/L: 13.5815

Surface and Volume Properties
Accessible surface: 464.717	Positive charged surface: 248.306	Negative charged surface: 215.476	Volume: 230.875
Hydrophobic surface: 315.681	Hydrophilic surface: 149.036

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01731501
IBS-ZINC00183818