MMsINC Database Search


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MMsINC code: MMs02100260

Type: Neutral
Formula: C₁₉H₁₂Cl₂N₂O

SMILES:

Clc1cc(ccc1)C=1C=C(C#N)C(=O)N(C=1)Cc1cc(Cl)ccc1

InChI:

InChI=1/C19H12Cl2N2O/c20-17-5-1-3-13(7-17)11-23-12-16(8-15(10-22)19(23)24)14-4-2-6-18(21)9-14/h1-9,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1989 kcal/mol

Physical Properties
Molecular Weight: 355.224 g/mol	logS: -5.98528	SlogP: 5.09308	Reactive groups: 0

Topological Properties
Globularity: 0.095507	Sterimol/B1: 3.03851	Sterimol/B2: 4.67764	Sterimol/B3: 5.69315
Sterimol/B4: 7.39823	Sterimol/L: 14.367

Surface and Volume Properties
Accessible surface: 583.113	Positive charged surface: 241.149	Negative charged surface: 341.965	Volume: 317.5
Hydrophobic surface: 472.575	Hydrophilic surface: 110.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.