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MMsINC code: MMs01856634

Type: Neutral
Formula: C₁₉H₁₉N₅O₄

SMILES:

O(C(=O)c1cnc(nc1Nc1cc(ccc1)C(O)=O)-n1nc(cc1C)C)CC

InChI:

InChI=1/C19H19N5O4/c1-4-28-18(27)15-10-20-19(24-12(3)8-11(2)23-24)22-16(15)21-14-7-5-6-13(9-14)17(25)26/h5-10H,4H2,1-3H3,(H,25,26)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.123 kcal/mol

Physical Properties
Molecular Weight: 381.392 g/mol	logS: -4.28009	SlogP: 2.89764	Reactive groups: 0

Topological Properties
Globularity: 0.0376537	Sterimol/B1: 3.14198	Sterimol/B2: 3.48204	Sterimol/B3: 6.92788
Sterimol/B4: 8.4068	Sterimol/L: 16.3292

Surface and Volume Properties
Accessible surface: 660.427	Positive charged surface: 439.611	Negative charged surface: 220.815	Volume: 350.5
Hydrophobic surface: 466.235	Hydrophilic surface: 194.192

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01856635
IBS-ZINC02415448