MMsINC Database Search


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MMsINC code: MMs00306209

Type: Neutral
Formula: C₁₀H₁₂F₃N₃O₂

SMILES:

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

InChI:

InChI=1/C10H12F3N3O2/c1-2-3-15-9-7(14)4-6(10(11,12)13)5-8(9)16(17)18/h4-5,15H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.106 kcal/mol

Physical Properties
Molecular Weight: 263.219 g/mol	logS: -3.27798	SlogP: 3.3292	Reactive groups: 0

Topological Properties
Globularity: 0.0784055	Sterimol/B1: 2.23516	Sterimol/B2: 3.93377	Sterimol/B3: 4.49453
Sterimol/B4: 5.41255	Sterimol/L: 13.55

Surface and Volume Properties
Accessible surface: 437.082	Positive charged surface: 206.194	Negative charged surface: 230.888	Volume: 212.25
Hydrophobic surface: 182.612	Hydrophilic surface: 254.47

Pharmacophoric Properties
Hydrogen bond donors: 2	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.