PUBCHEM-ZINC04774279

MMsINC code: MMs03169236

• Type: Neutral
• Formula: C₁₂H₁₆N₈O₅
• SMILES: O1C(CNC(=O)N(N=O)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H16N8O5/c1-19(18-24)12(23)14-2-5-7(21)8(22)11(25-5)20-4-17-6-9(13)15-3-16-10(6)20/h3-5,7-8,11,21-22H,2H2,1H3,(H,14,23)(H2,13,15,16)/t5-,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=91.2804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.311 g/mol
• logS: -1.61236
• SlogP: -1.554
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650936
• Sterimol/B1: 3.38959
• Sterimol/B2: 3.94379
• Sterimol/B3: 3.99667
• Sterimol/B4: 5.59854
• Sterimol/L: 16.4729

Surface and Volume Properties

• Accessible surface: 554.247
• Positive charged surface: 400.288
• Negative charged surface: 153.959
• Volume: 287.375
• Hydrophobic surface: 274.377
• Hydrophilic surface: 279.87

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1