MMsINC Database Search


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MMsINC code: MMs00832927

Type: Neutral
Formula: C₂₁H₁₆FN₃

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C21H16FN3/c1-14-7-6-8-15(13-14)20-23-18-11-4-2-9-16(18)21(25-20)24-19-12-5-3-10-17(19)22/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0545 kcal/mol

Physical Properties
Molecular Weight: 329.378 g/mol	logS: -7.52056	SlogP: 5.48792	Reactive groups: 0

Topological Properties
Globularity: 0.0183674	Sterimol/B1: 2.51041	Sterimol/B2: 2.93027	Sterimol/B3: 6.40448
Sterimol/B4: 7.56114	Sterimol/L: 14.4204

Surface and Volume Properties
Accessible surface: 561.732	Positive charged surface: 298.141	Negative charged surface: 253.302	Volume: 317.625
Hydrophobic surface: 522.392	Hydrophilic surface: 39.34

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.