MMsINC Database Search


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MMsINC code: MMs00545689

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCC)cc1

InChI:

InChI=1/C10H11F3N2O2/c1-2-5-14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9689 kcal/mol

Physical Properties
Molecular Weight: 248.204 g/mol	logS: -3.5571	SlogP: 3.747	Reactive groups: 0

Topological Properties
Globularity: 0.0296922	Sterimol/B1: 2.60614	Sterimol/B2: 2.66867	Sterimol/B3: 3.2409
Sterimol/B4: 6.03118	Sterimol/L: 13.5908

Surface and Volume Properties
Accessible surface: 431.196	Positive charged surface: 188.687	Negative charged surface: 242.509	Volume: 199.875
Hydrophobic surface: 222.784	Hydrophilic surface: 208.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.