MMsINC Database Search


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MMsINC code: MMs00129102

Type: Neutral
Formula: C₁₇H₁₃FN₂O

SMILES:

Fc1ccc(NC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C17H13FN2O/c1-11-10-15(14-4-2-3-5-16(14)19-11)17(21)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4161 kcal/mol

Physical Properties
Molecular Weight: 280.302 g/mol	logS: -4.55178	SlogP: 3.93462	Reactive groups: 0

Topological Properties
Globularity: 0.0245568	Sterimol/B1: 2.00736	Sterimol/B2: 2.55943	Sterimol/B3: 3.03737
Sterimol/B4: 8.90466	Sterimol/L: 15.1142

Surface and Volume Properties
Accessible surface: 502.399	Positive charged surface: 267.804	Negative charged surface: 229.655	Volume: 262.875
Hydrophobic surface: 458.215	Hydrophilic surface: 44.184

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.