MMsINC Database Search


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MMsINC code: MMs00340306

Type: Neutral
Formula: C₁₆H₁₆F₃N₅O₂

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1ccc(OC)cc1)c1nc(nc(c1)C)N

InChI:

InChI=1/C16H16F3N5O2/c1-9-7-13(22-14(20)21-9)24-15(25,16(17,18)19)8-12(23-24)10-3-5-11(26-2)6-4-10/h3-7,25H,8H2,1-2H3,(H2,20,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5951 kcal/mol

Physical Properties
Molecular Weight: 367.331 g/mol	logS: -4.24897	SlogP: 2.66102	Reactive groups: 0

Topological Properties
Globularity: 0.0237904	Sterimol/B1: 2.02169	Sterimol/B2: 3.3267	Sterimol/B3: 3.54866
Sterimol/B4: 8.93285	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 578.243	Positive charged surface: 348.296	Negative charged surface: 229.947	Volume: 308.875
Hydrophobic surface: 353.773	Hydrophilic surface: 224.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.