MMsINC Database Search


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MMsINC code: MMs01745077

Type: Neutral
Formula: C₁₉H₁₃FN₄

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C19H13FN4/c20-14-8-2-4-10-16(14)23-18-13-7-1-3-9-15(13)22-19(24-18)17-11-5-6-12-21-17/h1-12H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.41 kcal/mol

Physical Properties
Molecular Weight: 316.339 g/mol	logS: -5.7573	SlogP: 4.5745	Reactive groups: 0

Topological Properties
Globularity: 0.0182121	Sterimol/B1: 2.52066	Sterimol/B2: 2.66316	Sterimol/B3: 2.69844
Sterimol/B4: 10.8109	Sterimol/L: 14.0935

Surface and Volume Properties
Accessible surface: 539.153	Positive charged surface: 300.7	Negative charged surface: 232.917	Volume: 296.125
Hydrophobic surface: 490.043	Hydrophilic surface: 49.11

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.