MMsINC Database Search


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MMsINC code: MMs02679803

Type: Neutral
Formula: C₁₇H₁₃FN₆O

SMILES:

Fc1ccccc1C(=O)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C17H13FN6O/c1-10-19-14-7-6-11(8-15(14)20-10)17-21-23-24(22-17)9-16(25)12-4-2-3-5-13(12)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5858 kcal/mol

Physical Properties
Molecular Weight: 336.33 g/mol	logS: -4.72135	SlogP: 2.81322	Reactive groups: 0

Topological Properties
Globularity: 0.037326	Sterimol/B1: 3.47128	Sterimol/B2: 3.55159	Sterimol/B3: 3.65951
Sterimol/B4: 4.40487	Sterimol/L: 20.1676

Surface and Volume Properties
Accessible surface: 583.705	Positive charged surface: 311.981	Negative charged surface: 271.724	Volume: 298
Hydrophobic surface: 444.204	Hydrophilic surface: 139.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.