MMsINC Database Search


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MMsINC code: MMs02144949

Type: Neutral
Formula: C₁₅H₁₈FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1n(nc(c1)C)C(C)(C)C

InChI:

InChI=1/C15H18FN3O/c1-10-9-13(19(18-10)15(2,3)4)17-14(20)11-7-5-6-8-12(11)16/h5-9H,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9103 kcal/mol

Physical Properties
Molecular Weight: 275.327 g/mol	logS: -3.58618	SlogP: 3.64942	Reactive groups: 0

Topological Properties
Globularity: 0.0560269	Sterimol/B1: 2.28314	Sterimol/B2: 3.62423	Sterimol/B3: 3.6244
Sterimol/B4: 7.93274	Sterimol/L: 13.8687

Surface and Volume Properties
Accessible surface: 506.664	Positive charged surface: 294.36	Negative charged surface: 212.305	Volume: 270.75
Hydrophobic surface: 423.805	Hydrophilic surface: 82.859

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.