MMsINC Database Search


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MMsINC code: MMs00732292

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1nc(N)c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O2/c1-21-10-7-8-14(22-2)13(9-10)19-16-18-12-6-4-3-5-11(12)15(17)20-16/h3-9H,1-2H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5712 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.48938	SlogP: 2.9728	Reactive groups: 0

Topological Properties
Globularity: 0.036118	Sterimol/B1: 2.25379	Sterimol/B2: 2.54703	Sterimol/B3: 3.61678
Sterimol/B4: 9.2243	Sterimol/L: 14.3642

Surface and Volume Properties
Accessible surface: 533.18	Positive charged surface: 383.58	Negative charged surface: 144.458	Volume: 278.625
Hydrophobic surface: 403.408	Hydrophilic surface: 129.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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.