MMsINC Database Search


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MMsINC code: MMs02157717

Type: Neutral
Formula: C₁₉H₁₂Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc(ccc1)C#C

InChI:

InChI=1/C19H12Cl2N2O2/c1-3-12-6-4-7-13(10-12)22-19(24)16-11(2)25-23-18(16)17-14(20)8-5-9-15(17)21/h1,4-10H,2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4378 kcal/mol

Physical Properties
Molecular Weight: 371.223 g/mol	logS: -7.07058	SlogP: 5.19043	Reactive groups: 0

Topological Properties
Globularity: 0.161897	Sterimol/B1: 2.42192	Sterimol/B2: 3.6768	Sterimol/B3: 4.99186
Sterimol/B4: 9.60573	Sterimol/L: 14.4957

Surface and Volume Properties
Accessible surface: 589.346	Positive charged surface: 230.902	Negative charged surface: 358.443	Volume: 327
Hydrophobic surface: 549.226	Hydrophilic surface: 40.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.