MMsINC Database Search


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MMsINC code: MMs02226028

Type: Neutral
Formula: C₁₀H₁₂ClN₅

SMILES:

Clc1cc(ccc1)C[N+](C)(C)c1nnn[n-]1

InChI:

InChI=1/C10H12ClN5/c1-16(2,10-12-14-15-13-10)7-8-4-3-5-9(11)6-8/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.2902 kcal/mol

Physical Properties
Molecular Weight: 237.694 g/mol	logS: -2.26081	SlogP: 1.5157	Reactive groups: 0

Topological Properties
Globularity: 0.145783	Sterimol/B1: 2.28841	Sterimol/B2: 2.5324	Sterimol/B3: 4.77919
Sterimol/B4: 5.82775	Sterimol/L: 13.2423

Surface and Volume Properties
Accessible surface: 426.786	Positive charged surface: 201.603	Negative charged surface: 225.183	Volume: 218
Hydrophobic surface: 288.553	Hydrophilic surface: 138.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

Ions/Tautomers related molecules

MMs02226029
NCID-ZINC01564381