MMsINC Database Search


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MMsINC code: MMs00841731

Type: Neutral
Formula: C₂₁H₁₆FN₃

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H16FN3/c1-14-10-12-15(13-11-14)20-23-18-8-4-2-6-16(18)21(25-20)24-19-9-5-3-7-17(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)=93.2641 kcal/mol

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

Topological Properties
Globularity: 0.0179314	Sterimol/B1: 2.46274	Sterimol/B2: 3.0005	Sterimol/B3: 6.37837
Sterimol/B4: 7.43409	Sterimol/L: 14.712

Surface and Volume Properties
Accessible surface: 572.247	Positive charged surface: 299.615	Negative charged surface: 261.565	Volume: 316.5
Hydrophobic surface: 530.243	Hydrophilic surface: 42.004

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.