MMsINC Database Search


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MMsINC code: MMs00858652

Type: Neutral
Formula: C₁₉H₁₅F₂N₅

SMILES:

Fc1cc(F)ccc1Nc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C19H15F2N5/c1-11-3-6-17(12(2)7-11)26-19-14(9-24-26)18(22-10-23-19)25-16-5-4-13(20)8-15(16)21/h3-10H,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.524 kcal/mol

Physical Properties
Molecular Weight: 351.36 g/mol	logS: -6.20876	SlogP: 4.45414	Reactive groups: 0

Topological Properties
Globularity: 0.0307047	Sterimol/B1: 2.95121	Sterimol/B2: 3.34604	Sterimol/B3: 3.45912
Sterimol/B4: 5.69931	Sterimol/L: 18.6559

Surface and Volume Properties
Accessible surface: 585.087	Positive charged surface: 342.589	Negative charged surface: 237.313	Volume: 316.125
Hydrophobic surface: 519.307	Hydrophilic surface: 65.78

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.