MMsINC Database Search


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

MMsINC code: MMs03962370

Type: Tautomer
Formula: C₁₈H₁₁ClFN₃O₅

SMILES:

Clc1ccc(N\C=C\2/C(=O)N(c3ccc(F)cc3)C(=O)NC/2=O)cc1C(O)=O

InChI:

InChI=1/C18H11ClFN3O5/c19-14-6-3-10(7-12(14)17(26)27)21-8-13-15(24)22-18(28)23(16(13)25)11-4-1-9(20)2-5-11/h1-8,21H,(H,26,27)(H,22,24,28)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2849 kcal/mol

Physical Properties
Molecular Weight: 403.753 g/mol	logS: -5.11729	SlogP: 2.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0351642	Sterimol/B1: 2.37786	Sterimol/B2: 4.65991	Sterimol/B3: 5.00247
Sterimol/B4: 6.51403	Sterimol/L: 16.9264

Surface and Volume Properties
Accessible surface: 601.375	Positive charged surface: 271.554	Negative charged surface: 329.821	Volume: 319.875
Hydrophobic surface: 374.523	Hydrophilic surface: 226.852

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs03962369
VITASM-ZINC04738553