MMsINC Database Search


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MMsINC code: MMs01468896

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)C(=O)c2ncccc2)ccc1

InChI:

InChI=1/C17H16F3N3O/c18-17(19,20)13-4-3-5-14(12-13)22-8-10-23(11-9-22)16(24)15-6-1-2-7-21-15/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.064 kcal/mol

Physical Properties
Molecular Weight: 335.329 g/mol	logS: -3.24694	SlogP: 3.3743	Reactive groups: 0

Topological Properties
Globularity: 0.0484442	Sterimol/B1: 2.2192	Sterimol/B2: 4.46071	Sterimol/B3: 4.57724
Sterimol/B4: 4.78634	Sterimol/L: 16.7287

Surface and Volume Properties
Accessible surface: 547.238	Positive charged surface: 305.735	Negative charged surface: 241.503	Volume: 290.25
Hydrophobic surface: 388.892	Hydrophilic surface: 158.346

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.