MMsINC Database Search


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MMsINC code: MMs01108752

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C14H11FN2O3/c1-9-7-12(17(19)20)5-6-13(9)16-14(18)10-3-2-4-11(15)8-10/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3181 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -4.60055	SlogP: 3.29462	Reactive groups: 0

Topological Properties
Globularity: 0.0149246	Sterimol/B1: 2.0078	Sterimol/B2: 2.13194	Sterimol/B3: 2.87029
Sterimol/B4: 6.49686	Sterimol/L: 15.7458

Surface and Volume Properties
Accessible surface: 473.057	Positive charged surface: 207.462	Negative charged surface: 265.595	Volume: 239.25
Hydrophobic surface: 362.092	Hydrophilic surface: 110.965

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.