PUBCHEM-ZINC04774278

MMsINC code: MMs03169234

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=82.9082 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: 0.0747849
• Sterimol/B1: 2.82652
• Sterimol/B2: 2.95201
• Sterimol/B3: 4.14649
• Sterimol/B4: 6.55658
• Sterimol/L: 16.7626

Surface and Volume Properties

• Accessible surface: 572.68
• Positive charged surface: 420.186
• Negative charged surface: 152.493
• Volume: 290.375
• Hydrophobic surface: 294.155
• Hydrophilic surface: 278.525

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