MMsINC Database Search


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MMsINC code: MMs02660029

Type: Neutral
Formula: C₁₂H₁₁FN₂

SMILES:

Fc1cc(N)ccc1-c1ccc(N)cc1

InChI:

InChI=1/C12H11FN2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7012 kcal/mol

Physical Properties
Molecular Weight: 202.232 g/mol	logS: -3.548	SlogP: 2.6571	Reactive groups: 0

Topological Properties
Globularity: 0.0335111	Sterimol/B1: 2.097	Sterimol/B2: 2.57523	Sterimol/B3: 3.14639
Sterimol/B4: 4.52356	Sterimol/L: 13.7088

Surface and Volume Properties
Accessible surface: 406.226	Positive charged surface: 245.694	Negative charged surface: 155.244	Volume: 195.5
Hydrophobic surface: 284.205	Hydrophilic surface: 122.021

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.