MMsINC Database Search


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MMsINC code: MMs03455859

Type: Neutral
Formula: C₁₂H₈FN₃O₄

SMILES:

Fc1ccccc1C(=O)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H8FN3O4/c13-10-4-2-1-3-9(10)12(17)15-14-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,15,17)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.417 kcal/mol

Physical Properties
Molecular Weight: 277.211 g/mol	logS: -4.68619	SlogP: 2.0908	Reactive groups: 0

Topological Properties
Globularity: 9.47841e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09899	Sterimol/B3: 2.88975
Sterimol/B4: 5.97181	Sterimol/L: 17.0266

Surface and Volume Properties
Accessible surface: 489.875	Positive charged surface: 214.692	Negative charged surface: 275.183	Volume: 227.625
Hydrophobic surface: 299.603	Hydrophilic surface: 190.272

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