MMsINC Database Search


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MMsINC code: MMs02249664

Type: Neutral
Formula: C₈H₇FN₂O₃

SMILES:

Fc1ccc(NC(=O)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C8H7FN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1871 kcal/mol

Physical Properties
Molecular Weight: 198.153 g/mol	logS: -2.67954	SlogP: 1.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0223801	Sterimol/B1: 2.32518	Sterimol/B2: 2.52377	Sterimol/B3: 4.01124
Sterimol/B4: 4.74969	Sterimol/L: 12.3236

Surface and Volume Properties
Accessible surface: 362.426	Positive charged surface: 166.454	Negative charged surface: 195.972	Volume: 160.25
Hydrophobic surface: 233.545	Hydrophilic surface: 128.881

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.