MMsINC Database Search


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MMsINC code: MMs00519189

Type: Neutral
Formula: C₁₉H₁₆N₆O₂

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C19H16N6O2/c1-2-4-13(5-3-1)10-25-19-17(23-24-25)18(21-11-22-19)20-9-14-6-7-15-16(8-14)27-12-26-15/h1-8,11H,9-10,12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3774 kcal/mol

Physical Properties
Molecular Weight: 360.377 g/mol	logS: -4.31665	SlogP: 3.1432	Reactive groups: 0

Topological Properties
Globularity: 0.065701	Sterimol/B1: 2.51279	Sterimol/B2: 3.26917	Sterimol/B3: 5.54557
Sterimol/B4: 6.52529	Sterimol/L: 18.8965

Surface and Volume Properties
Accessible surface: 621.525	Positive charged surface: 400.09	Negative charged surface: 221.434	Volume: 329.25
Hydrophobic surface: 432.733	Hydrophilic surface: 188.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.