MMsINC Database Search


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

MMsINC code: MMs01276739

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cnc1NC(=O)C(OC(=O)COc1ccc(cc1)C#N)C

InChI:

InChI=1/C17H13Cl2N3O4/c1-10(17(24)22-16-14(19)6-12(18)8-21-16)26-15(23)9-25-13-4-2-11(7-20)3-5-13/h2-6,8,10H,9H2,1H3,(H,21,22,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8532 kcal/mol

Physical Properties
Molecular Weight: 394.214 g/mol	logS: -5.0397	SlogP: 3.20928	Reactive groups: 1

Topological Properties
Globularity: 0.0232113	Sterimol/B1: 2.15354	Sterimol/B2: 2.43586	Sterimol/B3: 4.36804
Sterimol/B4: 7.17862	Sterimol/L: 21.7724

Surface and Volume Properties
Accessible surface: 657.904	Positive charged surface: 315.203	Negative charged surface: 342.701	Volume: 332
Hydrophobic surface: 463.289	Hydrophilic surface: 194.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.