MMsINC Database Search


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MMsINC code: MMs00872438

Type: Neutral
Formula: C₁₉H₁₃FN₄

SMILES:

Fc1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2629 kcal/mol

Physical Properties
Molecular Weight: 316.339 g/mol	logS: -5.7885	SlogP: 4.5745	Reactive groups: 0

Topological Properties
Globularity: 0.026613	Sterimol/B1: 2.55211	Sterimol/B2: 2.80409	Sterimol/B3: 2.82273
Sterimol/B4: 11.2277	Sterimol/L: 14.0184

Surface and Volume Properties
Accessible surface: 533.336	Positive charged surface: 299.004	Negative charged surface: 223.518	Volume: 293.75
Hydrophobic surface: 475.965	Hydrophilic surface: 57.371

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.