MMsINC Database Search


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MMsINC code: MMs00278069

Type: Neutral
Formula: C₁₃H₇F₂N₃O₅

SMILES:

Fc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1F

InChI:

InChI=1/C13H7F2N3O5/c14-10-4-1-7(5-11(10)15)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.62 kcal/mol

Physical Properties
Molecular Weight: 323.211 g/mol	logS: -5.52529	SlogP: 3.0335	Reactive groups: 0

Topological Properties
Globularity: 0.071887	Sterimol/B1: 2.40576	Sterimol/B2: 3.20013	Sterimol/B3: 5.0138
Sterimol/B4: 5.81501	Sterimol/L: 15.9467

Surface and Volume Properties
Accessible surface: 485.192	Positive charged surface: 167.552	Negative charged surface: 317.64	Volume: 242.375
Hydrophobic surface: 304.9	Hydrophilic surface: 180.292

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

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Ions/Tautomers related molecules: no related molecules available.