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MMsINC code: MMs02453926

Type: Neutral
Formula: C₁₀H₁₄N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CN(N)C(=N)c2nc1

InChI:

InChI=1/C10H14N6O4/c11-8-5-9(14-3-16(8)12)15(2-13-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10-11,17-19H,1,12H2/b11-8+/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.391 kcal/mol

Physical Properties
Molecular Weight: 282.26 g/mol	logS: -0.79542	SlogP: -2.23543	Reactive groups: 0

Topological Properties
Globularity: 0.0932051	Sterimol/B1: 1.39175	Sterimol/B2: 2.75751	Sterimol/B3: 5.01131
Sterimol/B4: 6.32146	Sterimol/L: 14.309

Surface and Volume Properties
Accessible surface: 471.429	Positive charged surface: 354.33	Negative charged surface: 117.099	Volume: 235.25
Hydrophobic surface: 171.382	Hydrophilic surface: 300.047

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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

MMs02453927
NCID-ZINC05351030