MMsINC Database Search


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MMsINC code: MMs02401836

Type: Neutral
Formula: C₁₂H₁₆N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(OC)nc(OC)c2nc1

InChI:

InChI=1/C12H16N4O6/c1-20-10-6-9(14-12(15-10)21-2)16(4-13-6)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)=106.764 kcal/mol

Physical Properties
Molecular Weight: 312.282 g/mol	logS: -1.9443	SlogP: -1.4495	Reactive groups: 0

Topological Properties
Globularity: 0.054521	Sterimol/B1: 2.46118	Sterimol/B2: 2.75404	Sterimol/B3: 3.87409
Sterimol/B4: 6.77297	Sterimol/L: 14.2633

Surface and Volume Properties
Accessible surface: 512.285	Positive charged surface: 413.255	Negative charged surface: 99.0303	Volume: 264.625
Hydrophobic surface: 288.72	Hydrophilic surface: 223.565

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: no related molecules available.