MMsINC Database Search


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MMsINC code: MMs00832928

Type: Neutral
Formula: C₂₁H₁₆FN₃

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C21H16FN3/c1-14-6-4-7-15(12-14)20-24-19-11-3-2-10-18(19)21(25-20)23-17-9-5-8-16(22)13-17/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)=81.1011 kcal/mol

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

Topological Properties
Globularity: 0.0273353	Sterimol/B1: 2.63988	Sterimol/B2: 3.1393	Sterimol/B3: 6.23053
Sterimol/B4: 7.68824	Sterimol/L: 14.4853

Surface and Volume Properties
Accessible surface: 572.698	Positive charged surface: 302.551	Negative charged surface: 259.893	Volume: 318.25
Hydrophobic surface: 530.59	Hydrophilic surface: 42.108

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.