MMsINC Database Search


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MMsINC code: MMs00688955

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)c1cccnc1

InChI:

InChI=1/C20H16ClN3O3/c1-27-18-11-16(23-20(26)14-8-5-9-22-12-14)15(21)10-17(18)24-19(25)13-6-3-2-4-7-13/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.02 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -4.85139	SlogP: 4.2482	Reactive groups: 0

Topological Properties
Globularity: 0.00668972	Sterimol/B1: 2.41191	Sterimol/B2: 2.44855	Sterimol/B3: 2.97033
Sterimol/B4: 8.5487	Sterimol/L: 20.5802

Surface and Volume Properties
Accessible surface: 629.193	Positive charged surface: 376.691	Negative charged surface: 252.502	Volume: 344.375
Hydrophobic surface: 545.937	Hydrophilic surface: 83.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.