MMsINC Database Search


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MMsINC code: MMs02855071

Type: Neutral
Formula: C₁₃H₁₂F₂N₂

SMILES:

Fc1cc(ccc1N)Cc1cc(F)c(N)cc1

InChI:

InChI=1/C13H12F2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5135 kcal/mol

Physical Properties
Molecular Weight: 234.249 g/mol	logS: -3.53298	SlogP: 2.71997	Reactive groups: 0

Topological Properties
Globularity: 0.147356	Sterimol/B1: 2.62008	Sterimol/B2: 3.38699	Sterimol/B3: 3.95063
Sterimol/B4: 5.05407	Sterimol/L: 13.1542

Surface and Volume Properties
Accessible surface: 432.197	Positive charged surface: 259.916	Negative charged surface: 172.281	Volume: 215.375
Hydrophobic surface: 312.173	Hydrophilic surface: 120.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.