MMsINC Database Search


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MMsINC code: MMs00128349

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1ccccc1C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C13H11FN2O/c1-9-5-4-8-12(15-9)16-13(17)10-6-2-3-7-11(10)14/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.244 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -3.01636	SlogP: 2.78142	Reactive groups: 0

Topological Properties
Globularity: 0.00502768	Sterimol/B1: 2.17748	Sterimol/B2: 2.19588	Sterimol/B3: 2.51313
Sterimol/B4: 6.29494	Sterimol/L: 14.2043

Surface and Volume Properties
Accessible surface: 442.208	Positive charged surface: 247.101	Negative charged surface: 195.107	Volume: 215.5
Hydrophobic surface: 393.301	Hydrophilic surface: 48.907

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.