MMsINC Database Search


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MMsINC code: MMs00544328

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)16(21)14-10-19-15-4-2-1-3-13(14)15/h1-8,10,19H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9755 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.21514	SlogP: 3.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0372687	Sterimol/B1: 2.53754	Sterimol/B2: 3.61848	Sterimol/B3: 3.61971
Sterimol/B4: 6.18286	Sterimol/L: 17.6006

Surface and Volume Properties
Accessible surface: 534.231	Positive charged surface: 275.474	Negative charged surface: 252.914	Volume: 272.125
Hydrophobic surface: 409.331	Hydrophilic surface: 124.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.