MMsINC Database Search


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MMsINC code: MMs01058861

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1ccc(NC(=O)c2ccc(-n3c4ncccc4nc3)cc2)cc1

InChI:

InChI=1/C19H13FN4O/c20-14-5-7-15(8-6-14)23-19(25)13-3-9-16(10-4-13)24-12-22-17-2-1-11-21-18(17)24/h1-12H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.998 kcal/mol

Physical Properties
Molecular Weight: 332.338 g/mol	logS: -5.76634	SlogP: 3.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0381193	Sterimol/B1: 2.78868	Sterimol/B2: 2.82277	Sterimol/B3: 4.10372
Sterimol/B4: 5.96627	Sterimol/L: 19.0144

Surface and Volume Properties
Accessible surface: 573.929	Positive charged surface: 322.87	Negative charged surface: 251.059	Volume: 302.875
Hydrophobic surface: 501.549	Hydrophilic surface: 72.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.