MMsINC Database Search


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MMsINC code: MMs02794751

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)COc1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C23H18ClN3O/c24-19-8-6-17(7-9-19)15-28-21-12-10-20(11-13-21)27-23-14-22(25-16-26-23)18-4-2-1-3-5-18/h1-14,16H,15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4713 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -7.16707	SlogP: 6.386	Reactive groups: 0

Topological Properties
Globularity: 0.0189385	Sterimol/B1: 3.25004	Sterimol/B2: 3.57984	Sterimol/B3: 4.12879
Sterimol/B4: 4.80174	Sterimol/L: 23.8223

Surface and Volume Properties
Accessible surface: 686.211	Positive charged surface: 360.564	Negative charged surface: 320.078	Volume: 369.875
Hydrophobic surface: 602.48	Hydrophilic surface: 83.731

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.