MMsINC Database Search


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

MMsINC code: MMs00227107

Type: Neutral
Formula: C₂₂H₁₇ClN₄O

SMILES:

Clc1ccccc1NC(=O)Cn1nc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN4O/c23-18-13-7-8-14-19(18)24-20(28)15-27-22(17-11-5-2-6-12-17)25-21(26-27)16-9-3-1-4-10-16/h1-14H,15H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.992 kcal/mol

Physical Properties
Molecular Weight: 388.858 g/mol	logS: -7.97943	SlogP: 5.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0679379	Sterimol/B1: 3.05701	Sterimol/B2: 3.15501	Sterimol/B3: 4.40583
Sterimol/B4: 9.79644	Sterimol/L: 17.2821

Surface and Volume Properties
Accessible surface: 651.053	Positive charged surface: 328.819	Negative charged surface: 322.234	Volume: 360
Hydrophobic surface: 602.302	Hydrophilic surface: 48.751

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.