MMsINC Database Search


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MMsINC code: MMs02123540

Type: Neutral
Formula: C₁₂H₉F₂N₃O₂

SMILES:

Fc1cccc(F)c1CNc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C12H9F2N3O2/c13-9-3-1-4-10(14)8(9)7-16-12-11(17(18)19)5-2-6-15-12/h1-6H,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5102 kcal/mol

Physical Properties
Molecular Weight: 265.219 g/mol	logS: -3.38255	SlogP: 3.1465	Reactive groups: 0

Topological Properties
Globularity: 0.0968762	Sterimol/B1: 3.69653	Sterimol/B2: 3.97198	Sterimol/B3: 4.46588
Sterimol/B4: 4.49353	Sterimol/L: 14.0578

Surface and Volume Properties
Accessible surface: 452.592	Positive charged surface: 223.135	Negative charged surface: 229.457	Volume: 219.625
Hydrophobic surface: 355.882	Hydrophilic surface: 96.71

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.