MMsINC Database Search


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MMsINC code: MMs00919792

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1noc(c1)-c1ccc(O)cc1

InChI:

InChI=1/C17H13FN2O3/c18-13-5-1-11(2-6-13)10-19-17(22)15-9-16(23-20-15)12-3-7-14(21)8-4-12/h1-9,21H,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1997 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -4.42639	SlogP: 3.3827	Reactive groups: 0

Topological Properties
Globularity: 0.0300505	Sterimol/B1: 2.421	Sterimol/B2: 4.05036	Sterimol/B3: 4.13132
Sterimol/B4: 4.81821	Sterimol/L: 19.0928

Surface and Volume Properties
Accessible surface: 559.691	Positive charged surface: 290.635	Negative charged surface: 269.056	Volume: 280.375
Hydrophobic surface: 421.93	Hydrophilic surface: 137.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.