MMsINC Database Search


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MMsINC code: MMs01594144

Type: Neutral
Formula: C₁₅H₁₃F₃N₄O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N\N=C\c2c(O)c(ncc2CO)C)cc1

InChI:

InChI=1/C15H13F3N4O4/c1-8-14(24)11(9(7-23)5-19-8)6-20-21-12-3-2-10(15(16,17)18)4-13(12)22(25)26/h2-6,21,23-24H,7H2,1H3/b20-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.074 kcal/mol

Physical Properties
Molecular Weight: 370.287 g/mol	logS: -3.31801	SlogP: 3.53882	Reactive groups: 0

Topological Properties
Globularity: 0.0124938	Sterimol/B1: 1.969	Sterimol/B2: 2.62885	Sterimol/B3: 2.63989
Sterimol/B4: 8.84247	Sterimol/L: 15.7487

Surface and Volume Properties
Accessible surface: 567.965	Positive charged surface: 288.043	Negative charged surface: 279.923	Volume: 296.625
Hydrophobic surface: 273.582	Hydrophilic surface: 294.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.