MMsINC Database Search


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MMsINC code: MMs00172549

Type: Neutral
Formula: C₁₂H₁₁FN₂

SMILES:

Fc1ccc(NCc2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9035 kcal/mol

Physical Properties
Molecular Weight: 202.232 g/mol	logS: -1.98608	SlogP: 3.0992	Reactive groups: 0

Topological Properties
Globularity: 0.0734655	Sterimol/B1: 2.57024	Sterimol/B2: 3.59324	Sterimol/B3: 3.85564
Sterimol/B4: 4.65725	Sterimol/L: 14.4103

Surface and Volume Properties
Accessible surface: 417.458	Positive charged surface: 257.452	Negative charged surface: 160.005	Volume: 199
Hydrophobic surface: 383.084	Hydrophilic surface: 34.374

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.