MMsINC Database Search


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MMsINC code: MMs00410016

Type: Neutral
Formula: C₂₀H₁₈N₆O₂

SMILES:

O(Cc1nc(nc(n1)N)Nc1cc(OC)ccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C20H18N6O2/c1-27-15-8-3-7-14(11-15)23-20-25-17(24-19(21)26-20)12-28-16-9-2-5-13-6-4-10-22-18(13)16/h2-11H,12H2,1H3,(H3,21,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.989 kcal/mol

Physical Properties
Molecular Weight: 374.404 g/mol	logS: -5.2839	SlogP: 3.5996	Reactive groups: 0

Topological Properties
Globularity: 0.0764351	Sterimol/B1: 3.31909	Sterimol/B2: 4.64573	Sterimol/B3: 4.85635
Sterimol/B4: 6.33896	Sterimol/L: 18.7454

Surface and Volume Properties
Accessible surface: 665.95	Positive charged surface: 456.878	Negative charged surface: 203.621	Volume: 347.25
Hydrophobic surface: 478.587	Hydrophilic surface: 187.363

Pharmacophoric Properties
Hydrogen bond donors: 2	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.