MMsINC Database Search


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MMsINC code: MMs03539132

Type: Neutral
Formula: C₁₁H₁₀F₃N₃O₂

SMILES:

FC(F)(F)C1(N=N1)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C11H10F3N3O2/c12-11(13,14)10(16-17-10)7-3-1-6(2-4-7)5-8(15)9(18)19/h1-4,8H,5,15H2,(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8379 kcal/mol

Physical Properties
Molecular Weight: 273.214 g/mol	logS: -2.40788	SlogP: 2.55327	Reactive groups: 0

Topological Properties
Globularity: 0.0862136	Sterimol/B1: 2.38802	Sterimol/B2: 3.10555	Sterimol/B3: 3.86783
Sterimol/B4: 4.93926	Sterimol/L: 14.1757

Surface and Volume Properties
Accessible surface: 448.093	Positive charged surface: 178.462	Negative charged surface: 269.63	Volume: 218.125
Hydrophobic surface: 150.574	Hydrophilic surface: 297.519

Pharmacophoric Properties
Hydrogen bond donors: 3	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.