MMsINC Database Search


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MMsINC code: MMs00111376

Type: Neutral
Formula: C₁₃H₁₃FN₂

SMILES:

Fc1cc(C)c(NCc2ccncc2)cc1

InChI:

InChI=1/C13H13FN2/c1-10-8-12(14)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2812 kcal/mol

Physical Properties
Molecular Weight: 216.259 g/mol	logS: -2.14655	SlogP: 3.40762	Reactive groups: 0

Topological Properties
Globularity: 0.0969329	Sterimol/B1: 2.12724	Sterimol/B2: 3.6194	Sterimol/B3: 3.62543
Sterimol/B4: 6.52523	Sterimol/L: 13.7073

Surface and Volume Properties
Accessible surface: 442.601	Positive charged surface: 281.485	Negative charged surface: 161.116	Volume: 213.25
Hydrophobic surface: 417.655	Hydrophilic surface: 24.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.