MMsINC Database Search


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MMsINC code: MMs01956306

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(c1c(nc(nc1C)N)-c1ccc(OC)cc1O)c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O4/c1-11-18(26-14-6-4-5-12(9-14)24-2)17(22-19(20)21-11)15-8-7-13(25-3)10-16(15)23/h4-10,23H,1-3H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5121 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.84045	SlogP: 3.54932	Reactive groups: 0

Topological Properties
Globularity: 0.204349	Sterimol/B1: 2.34071	Sterimol/B2: 2.54711	Sterimol/B3: 5.76985
Sterimol/B4: 10.7596	Sterimol/L: 15.02

Surface and Volume Properties
Accessible surface: 605.79	Positive charged surface: 440.738	Negative charged surface: 162.545	Volume: 333.5
Hydrophobic surface: 450.275	Hydrophilic surface: 155.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.