MMsINC Database Search


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MMsINC code: MMs01122877

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(C)C)-c1ccccc1

InChI:

InChI=1/C19H18ClN3O/c1-13(2)21-19(24)18-12-16(14-8-4-3-5-9-14)22-23(18)17-11-7-6-10-15(17)20/h3-13H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4239 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.62173	SlogP: 4.3309	Reactive groups: 0

Topological Properties
Globularity: 0.0655102	Sterimol/B1: 2.01821	Sterimol/B2: 3.47599	Sterimol/B3: 5.27066
Sterimol/B4: 9.34005	Sterimol/L: 14.9799

Surface and Volume Properties
Accessible surface: 595.679	Positive charged surface: 317.303	Negative charged surface: 278.376	Volume: 325.625
Hydrophobic surface: 513.795	Hydrophilic surface: 81.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.