MMsINC Database Search


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MMsINC code: MMs02242231

Type: Neutral
Formula: C₁₇H₁₃FN₄

SMILES:

Fc1ccc(Nc2c3c(nc4n(ncc24)C)cccc3)cc1

InChI:

InChI=1/C17H13FN4/c1-22-17-14(10-19-22)16(13-4-2-3-5-15(13)21-17)20-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4076 kcal/mol

Physical Properties
Molecular Weight: 292.317 g/mol	logS: -5.30251	SlogP: 4.3634	Reactive groups: 0

Topological Properties
Globularity: 0.142335	Sterimol/B1: 2.58358	Sterimol/B2: 3.86647	Sterimol/B3: 4.03406
Sterimol/B4: 8.67488	Sterimol/L: 13.3815

Surface and Volume Properties
Accessible surface: 506.981	Positive charged surface: 317.982	Negative charged surface: 184.278	Volume: 272.5
Hydrophobic surface: 456.619	Hydrophilic surface: 50.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.