PUBCHEM-ZINC01422324

MMsINC code: MMs02804603

• Type: Neutral
• Formula: C₈H₁₁N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1N=CC(=O)NC1=O
• InChI: InChI=1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=72.3013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.191 g/mol
• logS: 0.16168
• SlogP: -3.037
• Reactive groups: 0

Topological Properties

• Globularity: 0.160194
• Sterimol/B1: 2.53567
• Sterimol/B2: 4.20111
• Sterimol/B3: 5.00578
• Sterimol/B4: 5.60515
• Sterimol/L: 12.3972

Surface and Volume Properties

• Accessible surface: 416.363
• Positive charged surface: 280.018
• Negative charged surface: 136.345
• Volume: 192.25
• Hydrophobic surface: 114.528
• Hydrophilic surface: 301.835

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