MMsINC Database Search


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MMsINC code: MMs02610869

Type: Neutral
Formula: C₁₉H₁₃FN₆

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ncccn2)c1)-c1cccnc1

InChI:

InChI=1/C19H13FN6/c20-15-6-4-13(5-7-15)16-11-17(26-19-22-9-2-10-23-19)25-18(24-16)14-3-1-8-21-12-14/h1-12H,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3504 kcal/mol

Physical Properties
Molecular Weight: 344.353 g/mol	logS: -5.8416	SlogP: 3.8783	Reactive groups: 0

Topological Properties
Globularity: 0.00042926	Sterimol/B1: 2.15319	Sterimol/B2: 2.24608	Sterimol/B3: 3.57009
Sterimol/B4: 9.35713	Sterimol/L: 16.6721

Surface and Volume Properties
Accessible surface: 573.176	Positive charged surface: 349.958	Negative charged surface: 212.147	Volume: 315
Hydrophobic surface: 471.114	Hydrophilic surface: 102.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.