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MMsINC code: MMs00358381

Type: Neutral
Formula: C₁₃H₁₅F₃N₄O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(NC(C2)C)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H15F3N4O4/c1-7-5-18(6-8(2)17-7)12-10(19(21)22)3-9(13(14,15)16)4-11(12)20(23)24/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.568 kcal/mol

Physical Properties
Molecular Weight: 348.281 g/mol	logS: -4.5195	SlogP: 3.0199	Reactive groups: 0

Topological Properties
Globularity: 0.123772	Sterimol/B1: 2.47334	Sterimol/B2: 3.2321	Sterimol/B3: 4.80436
Sterimol/B4: 7.03223	Sterimol/L: 13.1637

Surface and Volume Properties
Accessible surface: 489.739	Positive charged surface: 216.43	Negative charged surface: 273.308	Volume: 269
Hydrophobic surface: 216.715	Hydrophilic surface: 273.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00358382
ASINEX-ZINC04663380