MMsINC Database Search


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MMsINC code: MMs00345336

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)NCC=C

InChI:

InChI=1/C13H10Cl2N2O2/c1-2-5-16-13(18)11-7-12(19-17-11)9-4-3-8(14)6-10(9)15/h2-4,6-7H,1,5H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0873 kcal/mol

Physical Properties
Molecular Weight: 297.141 g/mol	logS: -4.69027	SlogP: 3.5642	Reactive groups: 0

Topological Properties
Globularity: 0.022424	Sterimol/B1: 2.55181	Sterimol/B2: 3.02963	Sterimol/B3: 3.28044
Sterimol/B4: 5.19233	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 513.645	Positive charged surface: 216.668	Negative charged surface: 296.977	Volume: 253
Hydrophobic surface: 369.623	Hydrophilic surface: 144.022

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.