MMsINC Database Search


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

MMsINC code: MMs00639709

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13Cl2N3O3/c1-27-17-14(21)9-12(10-15(17)22)19(26)24-13-5-2-4-11(8-13)20-25-18-16(28-20)6-3-7-23-18/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.423 kcal/mol

Physical Properties
Molecular Weight: 414.248 g/mol	logS: -8.64098	SlogP: 5.4575	Reactive groups: 0

Topological Properties
Globularity: 0.0200697	Sterimol/B1: 2.41757	Sterimol/B2: 3.86553	Sterimol/B3: 4.71462
Sterimol/B4: 8.18491	Sterimol/L: 19.449

Surface and Volume Properties
Accessible surface: 649.062	Positive charged surface: 338.583	Negative charged surface: 310.479	Volume: 351.25
Hydrophobic surface: 542.505	Hydrophilic surface: 106.557

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.