MMsINC Database Search


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MMsINC code: MMs00833342

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(Nc2ncc(c3c2cccc3)C(OC)=O)cc1

InChI:

InChI=1/C17H13FN2O2/c1-22-17(21)15-10-19-16(14-5-3-2-4-13(14)15)20-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6897 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.61291	SlogP: 3.9041	Reactive groups: 0

Topological Properties
Globularity: 0.0227901	Sterimol/B1: 2.4871	Sterimol/B2: 2.57102	Sterimol/B3: 3.0642
Sterimol/B4: 9.23513	Sterimol/L: 14.432

Surface and Volume Properties
Accessible surface: 515.732	Positive charged surface: 312.907	Negative charged surface: 192.011	Volume: 270.125
Hydrophobic surface: 465.143	Hydrophilic surface: 50.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.