MMsINC Database Search


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MMsINC code: MMs00624575

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)c1cccc(C)c1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8112 kcal/mol

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

Topological Properties
Globularity: 0.0243368	Sterimol/B1: 2.89139	Sterimol/B2: 2.98678	Sterimol/B3: 3.48006
Sterimol/B4: 5.74806	Sterimol/L: 14.6803

Surface and Volume Properties
Accessible surface: 470.589	Positive charged surface: 217.86	Negative charged surface: 252.729	Volume: 239.5
Hydrophobic surface: 379.123	Hydrophilic surface: 91.466

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.