MMsINC Database Search


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MMsINC code: MMs02115330

Type: Neutral
Formula: C₁₃H₁₃FN₂O

SMILES:

Fc1ccc(cc1)Cn1cc(nc1C)C(=O)C

InChI:

InChI=1/C13H13FN2O/c1-9(17)13-8-16(10(2)15-13)7-11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9454 kcal/mol

Physical Properties
Molecular Weight: 232.258 g/mol	logS: -2.40347	SlogP: 2.84792	Reactive groups: 0

Topological Properties
Globularity: 0.135954	Sterimol/B1: 2.25455	Sterimol/B2: 3.48362	Sterimol/B3: 3.95029
Sterimol/B4: 6.96081	Sterimol/L: 13.2904

Surface and Volume Properties
Accessible surface: 448.718	Positive charged surface: 252.714	Negative charged surface: 196.004	Volume: 223.375
Hydrophobic surface: 372.704	Hydrophilic surface: 76.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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.