MMsINC Database Search


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MMsINC code: MMs02613482

Type: Neutral
Formula: C₂₂H₁₇ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C22H17ClN4/c23-19-8-6-16(7-9-19)15-25-21-14-20(17-4-2-1-3-5-17)26-22(27-21)18-10-12-24-13-11-18/h1-14H,15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7308 kcal/mol

Physical Properties
Molecular Weight: 372.859 g/mol	logS: -6.72035	SlogP: 5.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0384815	Sterimol/B1: 2.42618	Sterimol/B2: 3.61818	Sterimol/B3: 3.61904
Sterimol/B4: 12.1175	Sterimol/L: 17.5651

Surface and Volume Properties
Accessible surface: 654.743	Positive charged surface: 347.145	Negative charged surface: 296.528	Volume: 358.375
Hydrophobic surface: 582.845	Hydrophilic surface: 71.898

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

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Ions/Tautomers related molecules: no related molecules available.