MMsINC Database Search


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MMsINC code: MMs02667680

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(C(=O)Nc2ccc(cc2)C)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5226 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -4.914	SlogP: 3.29462	Reactive groups: 0

Topological Properties
Globularity: 0.0671325	Sterimol/B1: 3.41809	Sterimol/B2: 3.79466	Sterimol/B3: 4.42814
Sterimol/B4: 4.8652	Sterimol/L: 15.1684

Surface and Volume Properties
Accessible surface: 482.05	Positive charged surface: 223.759	Negative charged surface: 258.291	Volume: 239.875
Hydrophobic surface: 383.67	Hydrophilic surface: 98.38

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.