MMsINC Database Search


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MMsINC code: MMs02043333

Type: Neutral
Formula: C₁₈H₁₂FN₅O₃

SMILES:

Fc1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cc(O)ccc2)cc1

InChI:

InChI=1/C18H12FN5O3/c19-10-4-6-11(7-5-10)24-17-14(22-18(24)27)13(15(20)26)21-16(23-17)9-2-1-3-12(25)8-9/h1-8,25H,(H2,20,26)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9053 kcal/mol

Physical Properties
Molecular Weight: 365.324 g/mol	logS: -5.56227	SlogP: 2.7708	Reactive groups: 0

Topological Properties
Globularity: 0.00147743	Sterimol/B1: 2.11236	Sterimol/B2: 2.20398	Sterimol/B3: 2.50328
Sterimol/B4: 9.84467	Sterimol/L: 15.5528

Surface and Volume Properties
Accessible surface: 563.679	Positive charged surface: 297.359	Negative charged surface: 260.784	Volume: 305.875
Hydrophobic surface: 319.774	Hydrophilic surface: 243.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.