MMsINC Database Search


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MMsINC code: MMs00296869

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc[n+]([O-])c(N)c2nc1

InChI:

InChI=1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.517 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -1.29597	SlogP: -2.6461	Reactive groups: 0

Topological Properties
Globularity: 0.0694661	Sterimol/B1: 2.54242	Sterimol/B2: 3.31086	Sterimol/B3: 3.40923
Sterimol/B4: 5.47214	Sterimol/L: 13.7575

Surface and Volume Properties
Accessible surface: 452.639	Positive charged surface: 331.326	Negative charged surface: 121.313	Volume: 228.875
Hydrophobic surface: 159.941	Hydrophilic surface: 292.698

Pharmacophoric Properties
Hydrogen bond donors: 4	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.