MMsINC Database Search


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MMsINC code: MMs02449707

Type: Neutral
Formula: C₉H₆FN₂O₃-

SMILES:

Fc1cc(cnc1)C(=O)\C=C/C=[N+]([O-])[O-]

InChI:

InChI=1/C9H6FN2O3/c10-8-4-7(5-11-6-8)9(13)2-1-3-12(14)15/h1-6H/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5787 kcal/mol

Physical Properties
Molecular Weight: 209.156 g/mol	logS: -2.15673	SlogP: 1.0385	Reactive groups: 1

Topological Properties
Globularity: 0.00235368	Sterimol/B1: 2.097	Sterimol/B2: 2.30072	Sterimol/B3: 2.54855
Sterimol/B4: 4.74729	Sterimol/L: 13.6277

Surface and Volume Properties
Accessible surface: 387.309	Positive charged surface: 164.177	Negative charged surface: 223.132	Volume: 174.125
Hydrophobic surface: 248.876	Hydrophilic surface: 138.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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.