MMsINC Database Search


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MMsINC code: MMs00334648

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C17H16FN3O2/c18-13-4-6-15(7-5-13)21-11-12(9-16(21)22)17(23)20-10-14-3-1-2-8-19-14/h1-8,12H,9-11H2,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.761 kcal/mol

Physical Properties
Molecular Weight: 313.332 g/mol	logS: -2.39845	SlogP: 2.1564	Reactive groups: 0

Topological Properties
Globularity: 0.0700046	Sterimol/B1: 2.62462	Sterimol/B2: 3.18633	Sterimol/B3: 4.6565
Sterimol/B4: 5.29648	Sterimol/L: 17.9329

Surface and Volume Properties
Accessible surface: 556.901	Positive charged surface: 337.389	Negative charged surface: 219.511	Volume: 289.375
Hydrophobic surface: 467.892	Hydrophilic surface: 89.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.