MMsINC Database Search


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MMsINC code: MMs03648440

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃

SMILES:

Clc1ccccc1C(=O)NNC(=O)COc1cc(C)c(Cl)cc1

InChI:

InChI=1/C16H14Cl2N2O3/c1-10-8-11(6-7-13(10)17)23-9-15(21)19-20-16(22)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.748 kcal/mol

Physical Properties
Molecular Weight: 353.205 g/mol	logS: -5.28927	SlogP: 3.14182	Reactive groups: 0

Topological Properties
Globularity: 0.00318862	Sterimol/B1: 2.37395	Sterimol/B2: 2.51178	Sterimol/B3: 2.70519
Sterimol/B4: 6.39501	Sterimol/L: 19.7899

Surface and Volume Properties
Accessible surface: 591.085	Positive charged surface: 275.706	Negative charged surface: 315.379	Volume: 304.125
Hydrophobic surface: 486.573	Hydrophilic surface: 104.512

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.