MMsINC Database Search


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MMsINC code: MMs00178904

Type: Neutral
Formula: C₁₆H₁₆F₃N₅O

SMILES:

FC(F)(F)c1cc(NC(=O)N2CCN(CC2)c2ncccn2)ccc1

InChI:

InChI=1/C16H16F3N5O/c17-16(18,19)12-3-1-4-13(11-12)22-15(25)24-9-7-23(8-10-24)14-20-5-2-6-21-14/h1-6,11H,7-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.81 kcal/mol

Physical Properties
Molecular Weight: 351.332 g/mol	logS: -3.75394	SlogP: 3.161	Reactive groups: 0

Topological Properties
Globularity: 0.0372514	Sterimol/B1: 2.48027	Sterimol/B2: 2.48745	Sterimol/B3: 4.45222
Sterimol/B4: 5.9021	Sterimol/L: 18.3457

Surface and Volume Properties
Accessible surface: 570.229	Positive charged surface: 362.481	Negative charged surface: 207.748	Volume: 299
Hydrophobic surface: 399.25	Hydrophilic surface: 170.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.