MMsINC Database Search


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

MMsINC code: MMs00361395

Type: Tautomer
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(\NNC(=O)c2cc(O)ccc2)/C)ccc1C

InChI:

InChI=1/C18H18ClN3O3/c1-11-6-7-14(10-16(11)19)20-17(24)8-12(2)21-22-18(25)13-4-3-5-15(23)9-13/h3-10,21,23H,1-2H3,(H,20,24)(H,22,25)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.749 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.33627	SlogP: 3.13092	Reactive groups: 0

Topological Properties
Globularity: 0.00793159	Sterimol/B1: 2.66835	Sterimol/B2: 3.09021	Sterimol/B3: 3.80614
Sterimol/B4: 6.70251	Sterimol/L: 19.8344

Surface and Volume Properties
Accessible surface: 624.352	Positive charged surface: 319.75	Negative charged surface: 304.602	Volume: 326.5
Hydrophobic surface: 474.263	Hydrophilic surface: 150.089

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs00361394
ASINEX-ZINC04697850