MMsINC Database Search


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

MMsINC code: MMs02657603

Type: Neutral
Formula: C₁₀H₅Cl₂NO₃

SMILES:

Clc1cc(Cl)cc2c1OC(N)=C(C=O)C2=O

InChI:

InChI=1/C10H5Cl2NO3/c11-4-1-5-8(15)6(3-14)10(13)16-9(5)7(12)2-4/h1-3H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9201 kcal/mol

Physical Properties
Molecular Weight: 258.06 g/mol	logS: -4.03863	SlogP: 1.9377	Reactive groups: 1

Topological Properties
Globularity: 1.0629e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10243	Sterimol/B3: 3.02359
Sterimol/B4: 6.56343	Sterimol/L: 12.1254

Surface and Volume Properties
Accessible surface: 398.026	Positive charged surface: 166.162	Negative charged surface: 231.864	Volume: 196.875
Hydrophobic surface: 251.903	Hydrophilic surface: 146.123

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.