PUBCHEM-ZINC03873266

MMsINC code: MMs03081818

• Type: Neutral
• Formula: C₉H₁₅N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1[N+]1=C[NH2+][C-](C(=O)N)C1[O-]
• InChI: InChI=1/C9H15N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,8-9,13-15H,1,11H2,(H2,10,16)/t3-,5+,6-,8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=92.3777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.234 g/mol
• logS: 0.67737
• SlogP: -5.18291
• Reactive groups: 0

Topological Properties

• Globularity: 0.154295
• Sterimol/B1: 2.24326
• Sterimol/B2: 2.90503
• Sterimol/B3: 4.99315
• Sterimol/B4: 5.58362
• Sterimol/L: 12.1435

Surface and Volume Properties

• Accessible surface: 434.091
• Positive charged surface: 322.298
• Negative charged surface: 111.793
• Volume: 213.625
• Hydrophobic surface: 115.344
• Hydrophilic surface: 318.747

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0