MMsINC Database Search


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

MMsINC code: MMs01838582

Type: Neutral
Formula: C₁₉H₁₇ClN₈

SMILES:

Clc1nc(N2CCN(CC2)c2ncccn2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C19H17ClN8/c20-18-24-16(26-9-11-27(12-10-26)19-21-7-4-8-22-19)15-13-23-28(17(15)25-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.102 kcal/mol

Physical Properties
Molecular Weight: 392.854 g/mol	logS: -6.00272	SlogP: 2.5855	Reactive groups: 1

Topological Properties
Globularity: 0.0194387	Sterimol/B1: 2.92049	Sterimol/B2: 3.39386	Sterimol/B3: 3.54627
Sterimol/B4: 6.79088	Sterimol/L: 20.2897

Surface and Volume Properties
Accessible surface: 634.696	Positive charged surface: 406.504	Negative charged surface: 223.284	Volume: 351.5
Hydrophobic surface: 554.913	Hydrophilic surface: 79.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.