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MMsINC code: MMs02479722

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7924 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.4457	SlogP: -0.90433	Reactive groups: 0

Topological Properties
Globularity: 0.0786075	Sterimol/B1: 2.71642	Sterimol/B2: 2.91055	Sterimol/B3: 3.93228
Sterimol/B4: 6.05242	Sterimol/L: 14.4809

Surface and Volume Properties
Accessible surface: 492.358	Positive charged surface: 387.013	Negative charged surface: 105.345	Volume: 250.25
Hydrophobic surface: 267.757	Hydrophilic surface: 224.601

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

MMs02479723
NCID-ZINC05606269