MMsINC Database Search


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

MMsINC code: MMs00770922

Type: Neutral
Formula: C₁₄H₁₂FN₃O₃

SMILES:

Fc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C14H12FN3O3/c1-9-8-10(18(20)21)6-7-12(9)16-14(19)17-13-5-3-2-4-11(13)15/h2-8H,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9914 kcal/mol

Physical Properties
Molecular Weight: 289.266 g/mol	logS: -4.49773	SlogP: 3.68632	Reactive groups: 0

Topological Properties
Globularity: 0.0355147	Sterimol/B1: 2.118	Sterimol/B2: 2.48286	Sterimol/B3: 3.5631
Sterimol/B4: 7.19323	Sterimol/L: 16.0742

Surface and Volume Properties
Accessible surface: 497.032	Positive charged surface: 240.346	Negative charged surface: 256.686	Volume: 248.75
Hydrophobic surface: 370.329	Hydrophilic surface: 126.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.