MMsINC Database Search


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

MMsINC code: MMs00102562

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H11FN2O3/c15-11-6-2-3-7-12(11)16-14(18)9-10-5-1-4-8-13(10)17(19)20/h1-8H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5526 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -4.50155	SlogP: 2.91507	Reactive groups: 0

Topological Properties
Globularity: 0.100806	Sterimol/B1: 2.59297	Sterimol/B2: 3.04118	Sterimol/B3: 4.20328
Sterimol/B4: 6.07775	Sterimol/L: 14.1786

Surface and Volume Properties
Accessible surface: 472.033	Positive charged surface: 226.627	Negative charged surface: 245.407	Volume: 239
Hydrophobic surface: 378.349	Hydrophilic surface: 93.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.