MMsINC Database Search


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

MMsINC code: MMs00842104

Type: Neutral
Formula: C₆H₆ClN₄+

SMILES:

Clc1[nH+]c2cc(N)cnc2[nH]1

InChI:

InChI=1/C6H5ClN4/c7-6-10-4-1-3(8)2-9-5(4)11-6/h1-2H,8H2,(H,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.381 kcal/mol

Physical Properties
Molecular Weight: 169.595 g/mol	logS: -2.81602	SlogP: 0.6126	Reactive groups: 0

Topological Properties
Globularity: 1.02642e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09743	Sterimol/B3: 2.54839
Sterimol/B4: 4.72267	Sterimol/L: 11.6192

Surface and Volume Properties
Accessible surface: 330.53	Positive charged surface: 204.335	Negative charged surface: 126.195	Volume: 142.75
Hydrophobic surface: 161.061	Hydrophilic surface: 169.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00842105
CHEMDIV-ZINC00217087