MMsINC Database Search


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MMsINC code: MMs03496792

Type: Neutral
Formula: C₁₅H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)N\N=C(/C)\c1ccc(O)cc1O

InChI:

InChI=1/C15H13FN2O3/c1-9(13-6-5-12(19)8-14(13)20)17-18-15(21)10-3-2-4-11(16)7-10/h2-8,19-20H,1H3,(H,18,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5845 kcal/mol

Physical Properties
Molecular Weight: 288.278 g/mol	logS: -3.41539	SlogP: 2.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0802252	Sterimol/B1: 2.34949	Sterimol/B2: 2.97778	Sterimol/B3: 4.38587
Sterimol/B4: 8.25509	Sterimol/L: 13.0104

Surface and Volume Properties
Accessible surface: 511.034	Positive charged surface: 277.653	Negative charged surface: 233.381	Volume: 259
Hydrophobic surface: 361.539	Hydrophilic surface: 149.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.