MMsINC Database Search


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MMsINC code: MMs02133183

Type: Ionized
Formula: C₉H₁₁F₃N₃O+

SMILES:

FC(F)(F)c1cc(OCC)c(nc1)C(=[NH2+])N

InChI:

InChI=1/C9H10F3N3O/c1-2-16-6-3-5(9(10,11)12)4-15-7(6)8(13)14/h3-4H,2H2,1H3,(H3,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6745 kcal/mol

Physical Properties
Molecular Weight: 234.201 g/mol	logS: -2.14229	SlogP: 0.275	Reactive groups: 0

Topological Properties
Globularity: 0.0335288	Sterimol/B1: 2.38823	Sterimol/B2: 2.54803	Sterimol/B3: 2.76276
Sterimol/B4: 7.73407	Sterimol/L: 11.2138

Surface and Volume Properties
Accessible surface: 408.013	Positive charged surface: 248.227	Negative charged surface: 159.786	Volume: 192.125
Hydrophobic surface: 161.982	Hydrophilic surface: 246.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02133182
MAYBRIDGE-ZINC00109651