MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02134155

Type: Neutral
Formula: C₉H₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OC(C#N)C

InChI:

InChI=1/C9H7Cl2NO/c1-6(5-12)13-9-3-2-7(10)4-8(9)11/h2-4,6H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4066 kcal/mol

Physical Properties
Molecular Weight: 216.067 g/mol	logS: -3.60842	SlogP: 3.28428	Reactive groups: 0

Topological Properties
Globularity: 0.0846246	Sterimol/B1: 2.26268	Sterimol/B2: 3.10109	Sterimol/B3: 4.05961
Sterimol/B4: 5.84535	Sterimol/L: 12.5856

Surface and Volume Properties
Accessible surface: 392.158	Positive charged surface: 147.646	Negative charged surface: 244.512	Volume: 182.75
Hydrophobic surface: 292.773	Hydrophilic surface: 99.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.