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MMsINC code: MMs01529651

Type: Tautomer
Formula: C₁₁H₁₄FN₃+2

SMILES:

Fc1ccccc1C([NH3+])c1[nH+]ccn1C

InChI:

InChI=1/C11H12FN3/c1-15-7-6-14-11(15)10(13)8-4-2-3-5-9(8)12/h2-7,10H,13H2,1H3/p+2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3134 kcal/mol

Physical Properties
Molecular Weight: 207.252 g/mol	logS: -1.39395	SlogP: 0.7643	Reactive groups: 0

Topological Properties
Globularity: 0.267552	Sterimol/B1: 2.27352	Sterimol/B2: 3.64386	Sterimol/B3: 4.32892
Sterimol/B4: 5.72858	Sterimol/L: 11.7705

Surface and Volume Properties
Accessible surface: 410.233	Positive charged surface: 321.663	Negative charged surface: 88.57	Volume: 205.375
Hydrophobic surface: 260.933	Hydrophilic surface: 149.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01529650
ENAMINE-ZINC03888571