MMsINC Database Search


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

MMsINC code: MMs00362578

Type: Neutral
Formula: C₁₆H₁₅ClN₆

SMILES:

Clc1cc(ccc1)\C=N\Nc1ncnc(-n2nc(cc2C)C)c1

InChI:

InChI=1/C16H15ClN6/c1-11-6-12(2)23(22-11)16-8-15(18-10-19-16)21-20-9-13-4-3-5-14(17)7-13/h3-10H,1-2H3,(H,18,19,21)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1288 kcal/mol

Physical Properties
Molecular Weight: 326.791 g/mol	logS: -4.04727	SlogP: 3.37854	Reactive groups: 0

Topological Properties
Globularity: 0.00845756	Sterimol/B1: 2.3964	Sterimol/B2: 2.51737	Sterimol/B3: 3.48445
Sterimol/B4: 7.31499	Sterimol/L: 18.5555

Surface and Volume Properties
Accessible surface: 602.562	Positive charged surface: 351.481	Negative charged surface: 251.081	Volume: 305.125
Hydrophobic surface: 476.439	Hydrophilic surface: 126.123

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