MMsINC Database Search


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

MMsINC code: MMs03962371

Type: Ionized
Formula: C₁₈H₁₀ClFN₃O₅-

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)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8963 kcal/mol

Physical Properties
Molecular Weight: 402.745 g/mol	logS: -5.37774	SlogP: 1.4214	Reactive groups: 0

Topological Properties
Globularity: 0.0135581	Sterimol/B1: 2.53974	Sterimol/B2: 3.29045	Sterimol/B3: 5.26715
Sterimol/B4: 6.11751	Sterimol/L: 17.7046

Surface and Volume Properties
Accessible surface: 600.931	Positive charged surface: 234.007	Negative charged surface: 366.923	Volume: 322.875
Hydrophobic surface: 380.304	Hydrophilic surface: 220.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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