MMsINC Database Search


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

MMsINC code: MMs01355121

Type: Neutral
Formula: C₁₄H₁₁F₂N₃O₄

SMILES:

FC(F)Oc1cc(ccc1)C(OCC(=O)Nc1ncccn1)=O

InChI:

InChI=1/C14H11F2N3O4/c15-13(16)23-10-4-1-3-9(7-10)12(21)22-8-11(20)19-14-17-5-2-6-18-14/h1-7,13H,8H2,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7768 kcal/mol

Physical Properties
Molecular Weight: 323.255 g/mol	logS: -3.40189	SlogP: 2.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0051342	Sterimol/B1: 2.56286	Sterimol/B2: 2.63731	Sterimol/B3: 2.63883
Sterimol/B4: 5.90738	Sterimol/L: 19.118

Surface and Volume Properties
Accessible surface: 543.996	Positive charged surface: 329.879	Negative charged surface: 214.117	Volume: 267.25
Hydrophobic surface: 334.587	Hydrophilic surface: 209.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.