MMsINC Database Search


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MMsINC code: MMs01687336

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)c1ccc(OCC#N)cc1

InChI:

InChI=1/C17H11Cl2NO2/c18-15-2-1-3-16(19)14(15)8-9-17(21)12-4-6-13(7-5-12)22-11-10-20/h1-9H,11H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3453 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.85984	SlogP: 4.79188	Reactive groups: 1

Topological Properties
Globularity: 0.0295782	Sterimol/B1: 2.66944	Sterimol/B2: 3.61585	Sterimol/B3: 4.1359
Sterimol/B4: 6.22019	Sterimol/L: 17.8799

Surface and Volume Properties
Accessible surface: 555.787	Positive charged surface: 241.493	Negative charged surface: 314.294	Volume: 294
Hydrophobic surface: 420.848	Hydrophilic surface: 134.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.