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MMsINC code: MMs01529613

Type: Neutral
Formula: C₁₁H₁₂FN₃

SMILES:

Fc1ccc(cc1)C(N)c1nccn1C

InChI:

InChI=1/C11H12FN3/c1-15-7-6-14-11(15)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4077 kcal/mol

Physical Properties
Molecular Weight: 205.236 g/mol	logS: -1.44273	SlogP: 2.062	Reactive groups: 0

Topological Properties
Globularity: 0.221735	Sterimol/B1: 2.20097	Sterimol/B2: 3.66391	Sterimol/B3: 3.94524
Sterimol/B4: 5.52942	Sterimol/L: 11.5476

Surface and Volume Properties
Accessible surface: 406.33	Positive charged surface: 266.925	Negative charged surface: 139.405	Volume: 196
Hydrophobic surface: 325.641	Hydrophilic surface: 80.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01529615
ENAMINE-ZINC03888550