MMsINC Database Search


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MMsINC code: MMs03175405

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2cccnc12

InChI:

InChI=1/C10H12N4O4/c15-4-6-7(16)8(17)10(18-6)14-9-5(12-13-14)2-1-3-11-9/h1-3,6-8,10,15-17H,4H2/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4976 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.59418	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0997895	Sterimol/B1: 3.10816	Sterimol/B2: 3.73602	Sterimol/B3: 3.7706
Sterimol/B4: 4.73172	Sterimol/L: 13.6204

Surface and Volume Properties
Accessible surface: 449.962	Positive charged surface: 294.699	Negative charged surface: 155.263	Volume: 212.125
Hydrophobic surface: 233.705	Hydrophilic surface: 216.257

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

MMs03175406
PUBCHEM-ZINC04823302