MMsINC Database Search


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MMsINC code: MMs01677899

Type: Neutral
Formula: C₂₁H₁₆FN₃

SMILES:

Fc1ccc(cc1)CNc1nc(c2c(n1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1213 kcal/mol

Physical Properties
Molecular Weight: 329.378 g/mol	logS: -6.99068	SlogP: 5.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0542226	Sterimol/B1: 2.56508	Sterimol/B2: 3.64767	Sterimol/B3: 3.67742
Sterimol/B4: 9.57594	Sterimol/L: 16.6041

Surface and Volume Properties
Accessible surface: 597.307	Positive charged surface: 331.09	Negative charged surface: 258.094	Volume: 319.875
Hydrophobic surface: 538.549	Hydrophilic surface: 58.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.