MMsINC Database Search


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MMsINC code: MMs00201585

Type: Neutral
Formula: C₂₃H₁₆FN₅O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1nonc1-c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H16FN5O2/c24-17-12-10-16(11-13-17)23(30)26-21-20(27-31-28-21)22-25-18-8-4-5-9-19(18)29(22)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.286 kcal/mol

Physical Properties
Molecular Weight: 413.412 g/mol	logS: -7.33635	SlogP: 4.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0643205	Sterimol/B1: 2.33703	Sterimol/B2: 2.99907	Sterimol/B3: 5.51749
Sterimol/B4: 9.30946	Sterimol/L: 17.2894

Surface and Volume Properties
Accessible surface: 646.992	Positive charged surface: 331.409	Negative charged surface: 315.583	Volume: 372
Hydrophobic surface: 522.042	Hydrophilic surface: 124.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.