MMsINC Database Search


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

MMsINC code: MMs01352429

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC#N)=O

InChI:

InChI=1/C20H16ClN3O3/c21-15-7-5-13(6-8-15)19(25)24-18(20(26)27-10-9-22)11-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,23H,10-11H2,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9002 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -5.17011	SlogP: 3.22915	Reactive groups: 0

Topological Properties
Globularity: 0.152441	Sterimol/B1: 2.80009	Sterimol/B2: 4.31842	Sterimol/B3: 5.25772
Sterimol/B4: 9.95655	Sterimol/L: 15.7372

Surface and Volume Properties
Accessible surface: 647.31	Positive charged surface: 316.19	Negative charged surface: 327.227	Volume: 346.875
Hydrophobic surface: 454.181	Hydrophilic surface: 193.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.