MMsINC Database Search


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MMsINC code: MMs02226793

Type: Neutral
Formula: C₈H₉F₃N₃+

SMILES:

FC(F)(F)c1cc(NC(=[NH2+])N)ccc1

InChI:

InChI=1/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.0563 kcal/mol

Physical Properties
Molecular Weight: 204.175 g/mol	logS: -2.7671	SlogP: 0.5026	Reactive groups: 0

Topological Properties
Globularity: 0.0465771	Sterimol/B1: 2.11038	Sterimol/B2: 2.55794	Sterimol/B3: 3.43868
Sterimol/B4: 5.59321	Sterimol/L: 12.1029

Surface and Volume Properties
Accessible surface: 375.645	Positive charged surface: 197.911	Negative charged surface: 177.734	Volume: 167.625
Hydrophobic surface: 123.683	Hydrophilic surface: 251.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02226794
NCID-ZINC01565193