MMsINC Database Search


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

MMsINC code: MMs00400296

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(/NNC(=O)c2cccc(C)c2O)\C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.103 kcal/mol

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

Topological Properties
Globularity: 0.0249133	Sterimol/B1: 2.69945	Sterimol/B2: 2.92855	Sterimol/B3: 4.60502
Sterimol/B4: 8.29645	Sterimol/L: 17.8463

Surface and Volume Properties
Accessible surface: 627.531	Positive charged surface: 325.186	Negative charged surface: 302.345	Volume: 329
Hydrophobic surface: 510.505	Hydrophilic surface: 117.026

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:

Ions/Tautomers related molecules

MMs00400297
ASINEX-ZINC04904279