MMsINC Database Search


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MMsINC code: MMs03153823

Type: Neutral
Formula: C₁₈H₁₈FN₃

SMILES:

Fc1ccc(cc1)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H18FN3/c1-13-3-7-15(8-4-13)17-12-21-18(22(17)2)20-11-14-5-9-16(19)10-6-14/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3614 kcal/mol

Physical Properties
Molecular Weight: 295.361 g/mol	logS: -5.21329	SlogP: 4.77232	Reactive groups: 0

Topological Properties
Globularity: 0.0357127	Sterimol/B1: 3.0893	Sterimol/B2: 3.63438	Sterimol/B3: 3.75808
Sterimol/B4: 5.11758	Sterimol/L: 18.6481

Surface and Volume Properties
Accessible surface: 560.886	Positive charged surface: 354.077	Negative charged surface: 206.809	Volume: 295
Hydrophobic surface: 520.033	Hydrophilic surface: 40.853

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.