MMsINC Database Search


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

MMsINC code: MMs02106885

Type: Neutral
Formula: C₂₂H₁₅ClN₄O

SMILES:

Clc1cc(NC(=O)c2nc(nc(c2)-c2ccccc2)-c2cccnc2)ccc1

InChI:

InChI=1/C22H15ClN4O/c23-17-9-4-10-18(12-17)25-22(28)20-13-19(15-6-2-1-3-7-15)26-21(27-20)16-8-5-11-24-14-16/h1-14H,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9296 kcal/mol

Physical Properties
Molecular Weight: 386.842 g/mol	logS: -6.96764	SlogP: 5.1113	Reactive groups: 0

Topological Properties
Globularity: 0.0133597	Sterimol/B1: 2.68539	Sterimol/B2: 3.07443	Sterimol/B3: 3.72637
Sterimol/B4: 11.4268	Sterimol/L: 17.2514

Surface and Volume Properties
Accessible surface: 650.426	Positive charged surface: 328.139	Negative charged surface: 311.473	Volume: 357.75
Hydrophobic surface: 566.138	Hydrophilic surface: 84.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.