MMsINC Database Search


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MMsINC code: MMs03239609

Type: Neutral
Formula: C₂₄H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N\N=C\c1ccc(OC)cc1

InChI:

InChI=1/C24H19ClN4O/c1-30-21-13-7-17(8-14-21)16-26-29-24-27-22(18-5-3-2-4-6-18)15-23(28-24)19-9-11-20(25)12-10-19/h2-16H,1H3,(H,27,28,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.699 kcal/mol

Physical Properties
Molecular Weight: 414.896 g/mol	logS: -8.08654	SlogP: 5.9186	Reactive groups: 0

Topological Properties
Globularity: 0.001429	Sterimol/B1: 2.37447	Sterimol/B2: 2.37466	Sterimol/B3: 6.3502
Sterimol/B4: 8.21888	Sterimol/L: 20.1895

Surface and Volume Properties
Accessible surface: 724.656	Positive charged surface: 381.097	Negative charged surface: 331.625	Volume: 396.75
Hydrophobic surface: 626.709	Hydrophilic surface: 97.947

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

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Ions/Tautomers related molecules: no related molecules available.