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MMsINC code: MMs00459896

Type: Neutral
Formula: C₈H₁₁N₃O₆

SMILES:

O1C(N2N=CC(=O)NC2=O)C(O)CC(O)C1O

InChI:

InChI=1/C8H11N3O6/c12-3-1-4(13)7(15)17-6(3)11-8(16)10-5(14)2-9-11/h2-4,6-7,12-13,15H,1H2,(H,10,14,16)/t3-,4-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8459 kcal/mol

Physical Properties
Molecular Weight: 245.191 g/mol	logS: 0.07918	SlogP: -2.6894	Reactive groups: 0

Topological Properties
Globularity: 0.186048	Sterimol/B1: 2.44659	Sterimol/B2: 4.08421	Sterimol/B3: 4.87373
Sterimol/B4: 5.27056	Sterimol/L: 12.2885

Surface and Volume Properties
Accessible surface: 408.848	Positive charged surface: 276.529	Negative charged surface: 132.319	Volume: 192.625
Hydrophobic surface: 110.696	Hydrophilic surface: 298.152

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.