MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01940198

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2[nH]nc(c2)-c2ccc(cc2O)C)c(OC)cc1

InChI:

InChI=1/C18H16ClN3O3/c1-10-3-5-12(16(23)7-10)13-9-15(22-21-13)18(24)20-14-8-11(19)4-6-17(14)25-2/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1668 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -5.23565	SlogP: 4.00502	Reactive groups: 0

Topological Properties
Globularity: 0.0157555	Sterimol/B1: 2.75045	Sterimol/B2: 3.34432	Sterimol/B3: 5.35638
Sterimol/B4: 5.67598	Sterimol/L: 18.6004

Surface and Volume Properties
Accessible surface: 610.597	Positive charged surface: 350.149	Negative charged surface: 260.448	Volume: 319.875
Hydrophobic surface: 468.635	Hydrophilic surface: 141.962

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.