MMsINC Database Search


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MMsINC code: MMs01446957

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1NC(=O)C(Oc1ccccc1C#N)C

InChI:

InChI=1/C16H12Cl2N2O2/c1-10(22-15-5-3-2-4-11(15)9-19)16(21)20-14-8-12(17)6-7-13(14)18/h2-8,10H,1H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0789 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -5.57841	SlogP: 4.27108	Reactive groups: 0

Topological Properties
Globularity: 0.0454749	Sterimol/B1: 2.23726	Sterimol/B2: 3.74734	Sterimol/B3: 4.83083
Sterimol/B4: 6.84498	Sterimol/L: 16.1868

Surface and Volume Properties
Accessible surface: 554.361	Positive charged surface: 232.386	Negative charged surface: 321.975	Volume: 291.5
Hydrophobic surface: 434.599	Hydrophilic surface: 119.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.