MMsINC Database Search


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

MMsINC code: MMs00489038

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)COc1ccccc1C#N

InChI:

InChI=1/C16H12ClN3O2/c17-14-7-5-12(6-8-14)10-19-20-16(21)11-22-15-4-2-1-3-13(15)9-18/h1-8,10H,11H2,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7257 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -4.70019	SlogP: 2.74078	Reactive groups: 0

Topological Properties
Globularity: 0.00191221	Sterimol/B1: 2.37409	Sterimol/B2: 2.376	Sterimol/B3: 3.50155
Sterimol/B4: 6.14328	Sterimol/L: 19.8248

Surface and Volume Properties
Accessible surface: 585.403	Positive charged surface: 288.671	Negative charged surface: 296.731	Volume: 288
Hydrophobic surface: 421.515	Hydrophilic surface: 163.888

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.