MMsINC Database Search


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MMsINC code: MMs00333310

Type: Neutral
Formula: C₁₀H₁₀F₃N₃O₅

SMILES:

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

InChI:

InChI=1/C10H10F3N3O5/c11-10(12,13)6-4-7(15(18)19)9(14-2-1-3-17)8(5-6)16(20)21/h4-5,14,17H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.27 kcal/mol

Physical Properties
Molecular Weight: 309.2 g/mol	logS: -3.81758	SlogP: 2.6276	Reactive groups: 0

Topological Properties
Globularity: 0.0708416	Sterimol/B1: 3.05783	Sterimol/B2: 3.53238	Sterimol/B3: 4.24791
Sterimol/B4: 6.42865	Sterimol/L: 14.2501

Surface and Volume Properties
Accessible surface: 459.31	Positive charged surface: 182.778	Negative charged surface: 276.532	Volume: 227
Hydrophobic surface: 158.742	Hydrophilic surface: 300.568

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.