MMsINC Database Search


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MMsINC code: MMs00858651

Type: Neutral
Formula: C₁₈H₁₃F₂N₅O

SMILES:

Fc1cc(F)ccc1Nc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H13F2N5O/c1-26-13-5-3-12(4-6-13)25-18-14(9-23-25)17(21-10-22-18)24-16-7-2-11(19)8-15(16)20/h2-10H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.611 kcal/mol

Physical Properties
Molecular Weight: 353.332 g/mol	logS: -5.62475	SlogP: 3.8459	Reactive groups: 0

Topological Properties
Globularity: 0.0191439	Sterimol/B1: 2.54908	Sterimol/B2: 2.92097	Sterimol/B3: 3.27273
Sterimol/B4: 6.00379	Sterimol/L: 19.2849

Surface and Volume Properties
Accessible surface: 577.399	Positive charged surface: 355.332	Negative charged surface: 216.929	Volume: 304.875
Hydrophobic surface: 496.51	Hydrophilic surface: 80.889

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: 1

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Ions/Tautomers related molecules: no related molecules available.