MMsINC Database Search


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MMsINC code: MMs02698294

Type: Neutral
Formula: C₁₅H₉Cl₂NO

SMILES:

Clc1ccccc1/C(=C\c1cc(Cl)c(O)cc1)/C#N

InChI:

InChI=1/C15H9Cl2NO/c16-13-4-2-1-3-12(13)11(9-18)7-10-5-6-15(19)14(17)8-10/h1-8,19H/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3276 kcal/mol

Physical Properties
Molecular Weight: 290.149 g/mol	logS: -5.12575	SlogP: 4.76318	Reactive groups: 0

Topological Properties
Globularity: 0.0473901	Sterimol/B1: 2.8865	Sterimol/B2: 3.5649	Sterimol/B3: 3.73359
Sterimol/B4: 5.75341	Sterimol/L: 14.903

Surface and Volume Properties
Accessible surface: 487.143	Positive charged surface: 202.104	Negative charged surface: 285.039	Volume: 255.375
Hydrophobic surface: 391.796	Hydrophilic surface: 95.347

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.