MMsINC Database Search


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

MMsINC code: MMs02133024

Type: Neutral
Formula: C₁₈H₁₇ClN₄

SMILES:

Clc1c(nc(nc1NCCc1ccccc1)-c1ncccc1)C

InChI:

InChI=1/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.559 kcal/mol

Physical Properties
Molecular Weight: 324.815 g/mol	logS: -4.66883	SlogP: 4.15499	Reactive groups: 0

Topological Properties
Globularity: 0.0492042	Sterimol/B1: 3.1116	Sterimol/B2: 3.61717	Sterimol/B3: 3.61896
Sterimol/B4: 9.85485	Sterimol/L: 15.1967

Surface and Volume Properties
Accessible surface: 597.562	Positive charged surface: 357.668	Negative charged surface: 239.895	Volume: 314.625
Hydrophobic surface: 545.349	Hydrophilic surface: 52.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.