MMsINC Database Search


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MMsINC code: MMs00056493

Type: Neutral
Formula: C₁₁H₁₁F₃N₄O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CCNCC2)c([N+](=O)[O-])c1

InChI:

InChI=1/C11H11F3N4O4/c12-11(13,14)7-5-8(17(19)20)10(9(6-7)18(21)22)16-3-1-15-2-4-16/h5-6,15H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.408 kcal/mol

Physical Properties
Molecular Weight: 320.227 g/mol	logS: -3.86508	SlogP: 2.2429	Reactive groups: 0

Topological Properties
Globularity: 0.118312	Sterimol/B1: 3.36389	Sterimol/B2: 3.67009	Sterimol/B3: 3.76912
Sterimol/B4: 6.64258	Sterimol/L: 12.7697

Surface and Volume Properties
Accessible surface: 452.233	Positive charged surface: 200.605	Negative charged surface: 251.628	Volume: 234.875
Hydrophobic surface: 186.674	Hydrophilic surface: 265.559

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

MMs00056494
APOLLO-ZINC03884188