MMsINC Database Search


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

MMsINC code: MMs02704952

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(ccc1OC)\C=C(/C(=O)Nc1ccc(Cl)cc1)\C#N

InChI:

InChI=1/C17H12Cl2N2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.122 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -5.76661	SlogP: 4.54768	Reactive groups: 0

Topological Properties
Globularity: 0.114521	Sterimol/B1: 2.47661	Sterimol/B2: 2.85252	Sterimol/B3: 5.14137
Sterimol/B4: 9.66295	Sterimol/L: 14.099

Surface and Volume Properties
Accessible surface: 576.979	Positive charged surface: 280.847	Negative charged surface: 296.132	Volume: 303.625
Hydrophobic surface: 482.481	Hydrophilic surface: 94.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.