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MMsINC code: MMs02348825

Type: Neutral
Formula: C₈H₁₁N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C[N+]([O-])=NC1=O

InChI:

InChI=1/C8H11N3O6/c12-3-4-5(13)6(14)7(17-4)10-1-2-11(16)9-8(10)15/h1-2,4-7,12-14H,3H2/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4096 kcal/mol

Physical Properties
Molecular Weight: 245.191 g/mol	logS: 0.16146	SlogP: -1.7053	Reactive groups: 0

Topological Properties
Globularity: 0.109407	Sterimol/B1: 3.1501	Sterimol/B2: 3.39271	Sterimol/B3: 3.57916
Sterimol/B4: 5.73398	Sterimol/L: 11.6012

Surface and Volume Properties
Accessible surface: 401.79	Positive charged surface: 218.375	Negative charged surface: 183.415	Volume: 190.75
Hydrophobic surface: 147.056	Hydrophilic surface: 254.734

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

MMs02348826
NCID-ZINC01724890