MMsINC Database Search


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MMsINC code: MMs03941862

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1ccncc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H16ClN3O3/c1-27-16-5-3-15(4-6-16)23-20(26)14-2-7-17(21)18(12-14)24-19(25)13-8-10-22-11-9-13/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)=116.89 kcal/mol

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

Topological Properties
Globularity: 0.0115027	Sterimol/B1: 2.54531	Sterimol/B2: 3.07841	Sterimol/B3: 3.16618
Sterimol/B4: 8.74918	Sterimol/L: 19.3588

Surface and Volume Properties
Accessible surface: 640.89	Positive charged surface: 377.832	Negative charged surface: 263.058	Volume: 342.625
Hydrophobic surface: 542.993	Hydrophilic surface: 97.897

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.