MMsINC Database Search


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

MMsINC code: MMs00921146

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3N(CC)c2cc(ccc2)C)cc1

InChI:

InChI=1/C20H18ClN5/c1-3-25(17-6-4-5-14(2)11-17)19-18-12-24-26(20(18)23-13-22-19)16-9-7-15(21)8-10-16/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.16 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -6.65078	SlogP: 4.93532	Reactive groups: 0

Topological Properties
Globularity: 0.106961	Sterimol/B1: 2.45512	Sterimol/B2: 4.32095	Sterimol/B3: 4.5358
Sterimol/B4: 8.85953	Sterimol/L: 17.7276

Surface and Volume Properties
Accessible surface: 629.719	Positive charged surface: 354.691	Negative charged surface: 273.165	Volume: 344.75
Hydrophobic surface: 547.22	Hydrophilic surface: 82.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.