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MMsINC code: MMs00202924

Type: Neutral
Formula: C₁₀H₁₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1n(C)c([nH+]c1)N

InChI:

InChI=1/C10H10ClN3/c1-14-9(6-13-10(14)12)7-2-4-8(11)5-3-7/h2-6H,1H3,(H2,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.238133 kcal/mol

Physical Properties
Molecular Weight: 208.672 g/mol	logS: -3.31081	SlogP: 2.101	Reactive groups: 0

Topological Properties
Globularity: 0.0828833	Sterimol/B1: 2.14723	Sterimol/B2: 2.18388	Sterimol/B3: 3.61605
Sterimol/B4: 5.86787	Sterimol/L: 13.4884

Surface and Volume Properties
Accessible surface: 409.512	Positive charged surface: 271.521	Negative charged surface: 137.991	Volume: 196.625
Hydrophobic surface: 265.874	Hydrophilic surface: 143.638

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

MMs00202925
ASINEX-ZINC00873780