MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03945166

Type: Neutral
Formula: C₁₁H₁₀ClN₄+

SMILES:

Clc1cnn(C)c1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C11H9ClN4/c1-16-10(7(12)6-13-16)11-14-8-4-2-3-5-9(8)15-11/h2-6H,1H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6578 kcal/mol

Physical Properties
Molecular Weight: 233.682 g/mol	logS: -3.49899	SlogP: 2.3951	Reactive groups: 0

Topological Properties
Globularity: 0.0356077	Sterimol/B1: 2.09998	Sterimol/B2: 2.13029	Sterimol/B3: 3.4398
Sterimol/B4: 7.09631	Sterimol/L: 12.8211

Surface and Volume Properties
Accessible surface: 422.549	Positive charged surface: 259.724	Negative charged surface: 162.825	Volume: 212
Hydrophobic surface: 352.907	Hydrophilic surface: 69.642

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:

Ions/Tautomers related molecules: no related molecules available.