MMsINC Database Search


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

MMsINC code: MMs01744980

Type: Neutral
Formula: C₁₈H₂₀ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2NC1CCCCC1

InChI:

InChI=1/C18H20ClN5/c19-14-8-6-13(7-9-14)11-24-18-16(10-22-24)17(20-12-21-18)23-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.606 kcal/mol

Physical Properties
Molecular Weight: 341.846 g/mol	logS: -5.31002	SlogP: 4.539	Reactive groups: 0

Topological Properties
Globularity: 0.0836772	Sterimol/B1: 3.03156	Sterimol/B2: 3.76396	Sterimol/B3: 5.48488
Sterimol/B4: 5.78113	Sterimol/L: 17.8801

Surface and Volume Properties
Accessible surface: 601.826	Positive charged surface: 409.067	Negative charged surface: 187.651	Volume: 326.375
Hydrophobic surface: 522.999	Hydrophilic surface: 78.827

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.