MMsINC Database Search


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MMsINC code: MMs01620413

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₅

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)ccc1[N+](=O)[
O-]

InChI:

InChI=1/C16H10F3N3O5/c17-16(18,19)13-9-11(5-6-14(13)22(26)27)20-15(23)7-4-10-2-1-3-12(8-10)21(24)25/h1-9H,(H,20,23)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.488 kcal/mol

Physical Properties
Molecular Weight: 381.266 g/mol	logS: -6.4977	SlogP: 4.4852	Reactive groups: 0

Topological Properties
Globularity: 0.0133696	Sterimol/B1: 2.39736	Sterimol/B2: 2.51748	Sterimol/B3: 3.7023
Sterimol/B4: 6.04834	Sterimol/L: 19.2546

Surface and Volume Properties
Accessible surface: 567.103	Positive charged surface: 186.068	Negative charged surface: 381.035	Volume: 292.875
Hydrophobic surface: 283.906	Hydrophilic surface: 283.197

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