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MMsINC code: MMs03135380

Type: Neutral
Formula: C₁₂H₁₆N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C12H16N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1713 kcal/mol

Physical Properties
Molecular Weight: 312.282 g/mol	logS: -0.25292	SlogP: -1.7681	Reactive groups: 0

Topological Properties
Globularity: 0.0581651	Sterimol/B1: 2.30899	Sterimol/B2: 2.92744	Sterimol/B3: 3.61475
Sterimol/B4: 7.21961	Sterimol/L: 13.7248

Surface and Volume Properties
Accessible surface: 493.121	Positive charged surface: 383.688	Negative charged surface: 109.433	Volume: 260.5
Hydrophobic surface: 264.311	Hydrophilic surface: 228.81

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

MMs03135381
PUBCHEM-ZINC04566840