MMsINC Database Search


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MMsINC code: MMs00603446

Type: Neutral
Formula: C₁₂H₈FN₃O₄

SMILES:

Fc1cc(ccc1)C(=O)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H8FN3O4/c13-9-3-1-2-8(6-9)12(17)15-14-7-10-4-5-11(20-10)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)=101.419 kcal/mol

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

Topological Properties
Globularity: 1.11024e-07	Sterimol/B1: 2.09709	Sterimol/B2: 2.0989	Sterimol/B3: 3.58118
Sterimol/B4: 5.27493	Sterimol/L: 17.0396

Surface and Volume Properties
Accessible surface: 490.213	Positive charged surface: 209.176	Negative charged surface: 281.037	Volume: 226.625
Hydrophobic surface: 298.296	Hydrophilic surface: 191.917

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.