MMsINC Database Search


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MMsINC code: MMs00545654

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCC(O)c2ccccc2)c([N+](=O)[O-])c1

InChI:

InChI=1/C15H12F3N3O5/c16-15(17,18)10-6-11(20(23)24)14(12(7-10)21(25)26)19-8-13(22)9-4-2-1-3-5-9/h1-7,13,19,22H,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.8 kcal/mol

Physical Properties
Molecular Weight: 371.271 g/mol	logS: -5.38371	SlogP: 4.0743	Reactive groups: 0

Topological Properties
Globularity: 0.107963	Sterimol/B1: 2.23283	Sterimol/B2: 5.17091	Sterimol/B3: 5.42033
Sterimol/B4: 5.49362	Sterimol/L: 15.5225

Surface and Volume Properties
Accessible surface: 536.502	Positive charged surface: 187.918	Negative charged surface: 348.584	Volume: 287
Hydrophobic surface: 265.278	Hydrophilic surface: 271.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.