MMsINC Database Search


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MMsINC code: MMs02637944

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C18H12Cl2N2O/c19-14-7-5-12(16(20)10-14)6-8-18(23)22-15-9-13-3-1-2-4-17(13)21-11-15/h1-11H,(H,22,23)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2892 kcal/mol

Physical Properties
Molecular Weight: 343.213 g/mol	logS: -5.91781	SlogP: 5.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0102038	Sterimol/B1: 2.1926	Sterimol/B2: 3.3186	Sterimol/B3: 3.47036
Sterimol/B4: 6.21967	Sterimol/L: 19.6823

Surface and Volume Properties
Accessible surface: 568.481	Positive charged surface: 249.54	Negative charged surface: 314.211	Volume: 303.5
Hydrophobic surface: 500.221	Hydrophilic surface: 68.26

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.