MMsINC Database Search


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MMsINC code: MMs01730791

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)\C(=C\c1ccc(O)cc1)\C#N

InChI:

InChI=1/C16H10Cl2N2O2/c17-12-3-6-15(14(18)8-12)20-16(22)11(9-19)7-10-1-4-13(21)5-2-10/h1-8,21H,(H,20,22)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9369 kcal/mol

Physical Properties
Molecular Weight: 333.174 g/mol	logS: -5.35428	SlogP: 4.24468	Reactive groups: 0

Topological Properties
Globularity: 0.0100833	Sterimol/B1: 2.15456	Sterimol/B2: 3.1846	Sterimol/B3: 4.16131
Sterimol/B4: 4.83972	Sterimol/L: 18.2539

Surface and Volume Properties
Accessible surface: 544.896	Positive charged surface: 219.679	Negative charged surface: 325.217	Volume: 284
Hydrophobic surface: 410.244	Hydrophilic surface: 134.652

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.