MMsINC Database Search


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MMsINC code: MMs02826026

Type: Neutral
Formula: C₁₂H₁₁FN₂

SMILES:

Fc1cc(ccc1N)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2368 kcal/mol

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

Topological Properties
Globularity: 4.7071e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10337	Sterimol/B3: 2.63912
Sterimol/B4: 4.8541	Sterimol/L: 13.7107

Surface and Volume Properties
Accessible surface: 402.265	Positive charged surface: 223.486	Negative charged surface: 167.708	Volume: 195.375
Hydrophobic surface: 279.892	Hydrophilic surface: 122.373

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.