MMsINC Database Search


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MMsINC code: MMs00094709

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N)C1

InChI:

InChI=1/C16H17N3O3/c1-21-14-4-3-9(7-15(14)22-2)10-5-12-11(13(20)6-10)8-18-16(17)19-12/h3-4,7-8,10H,5-6H2,1-2H3,(H2,17,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6177 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.93867	SlogP: 1.98867	Reactive groups: 0

Topological Properties
Globularity: 0.123709	Sterimol/B1: 2.08717	Sterimol/B2: 4.03098	Sterimol/B3: 5.1224
Sterimol/B4: 7.45907	Sterimol/L: 16.0501

Surface and Volume Properties
Accessible surface: 540.986	Positive charged surface: 413.543	Negative charged surface: 127.443	Volume: 279.75
Hydrophobic surface: 371.3	Hydrophilic surface: 169.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.