MMsINC Database Search


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MMsINC code: MMs00791088

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NCCCO

InChI:

InChI=1/C10H11F3N2O3/c11-10(12,13)8-6-7(15(17)18)2-3-9(8)14-4-1-5-16/h2-3,6,14,16H,1,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9792 kcal/mol

Physical Properties
Molecular Weight: 264.203 g/mol	logS: -3.02735	SlogP: 2.7194	Reactive groups: 0

Topological Properties
Globularity: 0.0246048	Sterimol/B1: 2.58587	Sterimol/B2: 2.63711	Sterimol/B3: 2.63903
Sterimol/B4: 6.40156	Sterimol/L: 14.9848

Surface and Volume Properties
Accessible surface: 447.16	Positive charged surface: 204.35	Negative charged surface: 242.81	Volume: 209.125
Hydrophobic surface: 210.333	Hydrophilic surface: 236.827

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.