MMsINC Database Search


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MMsINC code: MMs02692771

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NNC(=O)COc1ccccc1

InChI:

InChI=1/C15H12Cl2N2O3/c16-10-6-7-12(13(17)8-10)15(21)19-18-14(20)9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3131 kcal/mol

Physical Properties
Molecular Weight: 339.178 g/mol	logS: -5.1288	SlogP: 2.8334	Reactive groups: 0

Topological Properties
Globularity: 0.00193776	Sterimol/B1: 2.37498	Sterimol/B2: 2.37512	Sterimol/B3: 4.2845
Sterimol/B4: 4.77762	Sterimol/L: 19.8986

Surface and Volume Properties
Accessible surface: 572.853	Positive charged surface: 248.228	Negative charged surface: 324.624	Volume: 288.875
Hydrophobic surface: 467.667	Hydrophilic surface: 105.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.