MMsINC Database Search


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MMsINC code: MMs00593547

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O(C)c1ccc(OC)cc1-n1c(O)cnc1Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H19N5O3/c1-10-7-11(2)20-16(19-10)21-17-18-9-15(23)22(17)13-8-12(24-3)5-6-14(13)25-4/h5-9,23H,1-4H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6234 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -4.11048	SlogP: 2.74554	Reactive groups: 0

Topological Properties
Globularity: 0.162957	Sterimol/B1: 3.32515	Sterimol/B2: 4.16415	Sterimol/B3: 6.11362
Sterimol/B4: 6.82255	Sterimol/L: 15.4272

Surface and Volume Properties
Accessible surface: 616.289	Positive charged surface: 464.217	Negative charged surface: 152.072	Volume: 322.25
Hydrophobic surface: 509.622	Hydrophilic surface: 106.667

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.