MMsINC Database Search


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

MMsINC code: MMs00383707

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)cc1

InChI:

InChI=1/C21H16ClN3O2/c22-17-6-8-18(9-7-17)24-21(27)19(14-15-10-12-23-13-11-15)25-20(26)16-4-2-1-3-5-16/h1-14H,(H,24,27)(H,25,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.619 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.34286	SlogP: 4.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0540071	Sterimol/B1: 3.25968	Sterimol/B2: 3.71018	Sterimol/B3: 6.16002
Sterimol/B4: 7.21343	Sterimol/L: 15.3489

Surface and Volume Properties
Accessible surface: 620.708	Positive charged surface: 336.233	Negative charged surface: 284.475	Volume: 348.25
Hydrophobic surface: 554.09	Hydrophilic surface: 66.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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.