MMsINC Database Search


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MMsINC code: MMs02691642

Type: Neutral
Formula: C₉H₉FN₂O₃

SMILES:

Fc1ccc([N+](=O)[O-])cc1NC(=O)CC

InChI:

InChI=1/C9H9FN2O3/c1-2-9(13)11-8-5-6(12(14)15)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7987 kcal/mol

Physical Properties
Molecular Weight: 212.18 g/mol	logS: -2.88131	SlogP: 2.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0308768	Sterimol/B1: 2.53737	Sterimol/B2: 3.07218	Sterimol/B3: 4.14007
Sterimol/B4: 5.33079	Sterimol/L: 12.4722

Surface and Volume Properties
Accessible surface: 396.578	Positive charged surface: 197.341	Negative charged surface: 199.237	Volume: 177.125
Hydrophobic surface: 251.585	Hydrophilic surface: 144.993

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.