MMsINC Database Search


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MMsINC code: MMs00811984

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(N=C(C1)c1ccccc1O)C(=O)C

InChI:

InChI=1/C17H15FN2O2/c1-11(21)20-16(12-6-8-13(18)9-7-12)10-15(19-20)14-4-2-3-5-17(14)22/h2-9,16,22H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.657 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -3.70211	SlogP: 3.3244	Reactive groups: 0

Topological Properties
Globularity: 0.125246	Sterimol/B1: 2.27135	Sterimol/B2: 3.52485	Sterimol/B3: 4.59143
Sterimol/B4: 8.20849	Sterimol/L: 14.4904

Surface and Volume Properties
Accessible surface: 518.382	Positive charged surface: 295.016	Negative charged surface: 223.366	Volume: 279
Hydrophobic surface: 446.968	Hydrophilic surface: 71.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.