MMsINC Database Search


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MMsINC code: MMs00492293

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)\C=C\1/N=C(OC/1=O)c1ccccc1

InChI:

InChI=1/C16H9Cl2NO2/c17-12-7-6-10(8-13(12)18)9-14-16(20)21-15(19-14)11-4-2-1-3-5-11/h1-9H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.195 kcal/mol

Physical Properties
Molecular Weight: 318.159 g/mol	logS: -6.52559	SlogP: 4.3379	Reactive groups: 0

Topological Properties
Globularity: 0.0172421	Sterimol/B1: 2.63347	Sterimol/B2: 3.24689	Sterimol/B3: 3.82388
Sterimol/B4: 4.83113	Sterimol/L: 17.4663

Surface and Volume Properties
Accessible surface: 519.793	Positive charged surface: 217.935	Negative charged surface: 301.859	Volume: 270.75
Hydrophobic surface: 455.744	Hydrophilic surface: 64.049

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.