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MMsINC code: MMs02116270

Type: Neutral
Formula: C₁₃H₁₆F₃N₅O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCN2CCNCC2)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H16F3N5O4/c14-13(15,16)9-7-10(20(22)23)12(11(8-9)21(24)25)18-3-6-19-4-1-17-2-5-19/h7-8,17-18H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.251 kcal/mol

Physical Properties
Molecular Weight: 363.296 g/mol	logS: -3.63202	SlogP: 2.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0855203	Sterimol/B1: 3.26999	Sterimol/B2: 4.22208	Sterimol/B3: 4.40053
Sterimol/B4: 5.84517	Sterimol/L: 15.7309

Surface and Volume Properties
Accessible surface: 538.238	Positive charged surface: 282.571	Negative charged surface: 255.667	Volume: 285
Hydrophobic surface: 260.589	Hydrophilic surface: 277.649

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

MMs02116271
KEYORGANICS-ZINC04014700