MMsINC Database Search


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MMsINC code: MMs03233596

Type: Neutral
Formula: C₂₁H₁₆FN₃

SMILES:

Fc1ccc(cc1)\C=N\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H16FN3/c22-18-12-10-16(11-13-18)14-23-21-24-19-8-4-5-9-20(19)25(21)15-17-6-2-1-3-7-17/h1-14H,15H2/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2353 kcal/mol

Physical Properties
Molecular Weight: 329.378 g/mol	logS: -6.28795	SlogP: 5.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0675276	Sterimol/B1: 2.18312	Sterimol/B2: 2.30105	Sterimol/B3: 4.93867
Sterimol/B4: 9.71311	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 580.261	Positive charged surface: 310.612	Negative charged surface: 269.65	Volume: 322.125
Hydrophobic surface: 525.544	Hydrophilic surface: 54.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.