MMsINC Database Search


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MMsINC code: MMs02347036

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(C)c(nc2nc1)C

InChI:

InChI=1/C12H16N4O4/c1-5-6(2)15-11-10(14-5)13-4-16(11)12-9(19)8(18)7(3-17)20-12/h4,7-9,12,17-19H,3H2,1-2H3/t7-,8-,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.277 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.8478	SlogP: -0.84986	Reactive groups: 0

Topological Properties
Globularity: 0.0664471	Sterimol/B1: 3.2317	Sterimol/B2: 3.50609	Sterimol/B3: 3.70174
Sterimol/B4: 5.79632	Sterimol/L: 14.3049

Surface and Volume Properties
Accessible surface: 490.066	Positive charged surface: 340.997	Negative charged surface: 149.069	Volume: 245.75
Hydrophobic surface: 276.312	Hydrophilic surface: 213.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02347037
NCID-ZINC01722584