MMsINC Database Search


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MMsINC code: MMs03800500

Type: Ionized
Formula: C₁₆H₁₀F₃N₆O₄-

SMILES:

FC(F)(F)C(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4185 kcal/mol

Physical Properties
Molecular Weight: 407.288 g/mol	logS: -3.41632	SlogP: 0.3115	Reactive groups: 0

Topological Properties
Globularity: 0.108585	Sterimol/B1: 2.58276	Sterimol/B2: 4.99514	Sterimol/B3: 5.01997
Sterimol/B4: 7.85104	Sterimol/L: 14.0432

Surface and Volume Properties
Accessible surface: 581.533	Positive charged surface: 263.085	Negative charged surface: 318.448	Volume: 312.625
Hydrophobic surface: 158.235	Hydrophilic surface: 423.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03800499
PUBCHEM-ZINC06565581