MMsINC Database Search


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

MMsINC code: MMs00425207

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O₃

SMILES:

Clc1cc2N(CC(=O)Nc3ncc(Cl)cc3)C(=O)COc2cc1

InChI:

InChI=1/C15H11Cl2N3O3/c16-9-1-3-12-11(5-9)20(15(22)8-23-12)7-14(21)19-13-4-2-10(17)6-18-13/h1-6H,7-8H2,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.559 kcal/mol

Physical Properties
Molecular Weight: 352.177 g/mol	logS: -4.19833	SlogP: 2.7525	Reactive groups: 0

Topological Properties
Globularity: 0.144525	Sterimol/B1: 3.63877	Sterimol/B2: 3.9016	Sterimol/B3: 4.05573
Sterimol/B4: 7.26359	Sterimol/L: 14.8416

Surface and Volume Properties
Accessible surface: 556.776	Positive charged surface: 276.906	Negative charged surface: 279.87	Volume: 290
Hydrophobic surface: 450.993	Hydrophilic surface: 105.783

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.