MMsINC Database Search


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MMsINC code: MMs00053053

Type: Neutral
Formula: C₇H₉F₃N₃+

SMILES:

FC(F)(F)c1cc(N)c([nH+]c1)NC

InChI:

InChI=1/C7H8F3N3/c1-12-6-5(11)2-4(3-13-6)7(8,9)10/h2-3H,11H2,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1466 kcal/mol

Physical Properties
Molecular Weight: 192.164 g/mol	logS: -0.9875	SlogP: 1.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0333028	Sterimol/B1: 2.48499	Sterimol/B2: 2.83947	Sterimol/B3: 2.95854
Sterimol/B4: 5.50885	Sterimol/L: 11.2438

Surface and Volume Properties
Accessible surface: 361.777	Positive charged surface: 231.311	Negative charged surface: 130.466	Volume: 155.625
Hydrophobic surface: 147.251	Hydrophilic surface: 214.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00053054
APOLLO-ZINC02539762