MMsINC Database Search


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MMsINC code: MMs01529650

Type: Neutral
Formula: C₁₁H₁₂FN₃

SMILES:

Fc1ccccc1C(N)c1nccn1C

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/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2302 kcal/mol

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

Topological Properties
Globularity: 0.21864	Sterimol/B1: 2.55655	Sterimol/B2: 3.25865	Sterimol/B3: 4.44098
Sterimol/B4: 5.35515	Sterimol/L: 11.2752

Surface and Volume Properties
Accessible surface: 400.998	Positive charged surface: 272.022	Negative charged surface: 128.976	Volume: 196.875
Hydrophobic surface: 321.564	Hydrophilic surface: 79.434

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

MMs01529652
ENAMINE-ZINC03888571