NCID-ZINC05386422

MMsINC code: MMs02457675

• Type: Neutral
• Formula: C₁₂H₁₅N₇O₆
• SMILES: O1C(CNC(=O)N(N=O)C)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C12H15N7O6/c1-18(17-24)12(23)13-2-5-7(20)8(21)11(25-5)19-4-16-6-9(19)14-3-15-10(6)22/h3-5,7-8,11,20-21H,2H2,1H3,(H,13,23)(H,14,15,22)/t5-,7-,8+,11-/m1/s1

Potential Energy
Epot(MMFF94)=78.4165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.295 g/mol
• logS: -1.26441
• SlogP: -1.6762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658012
• Sterimol/B1: 3.13574
• Sterimol/B2: 3.1742
• Sterimol/B3: 3.76913
• Sterimol/B4: 7.06017
• Sterimol/L: 16.836

Surface and Volume Properties

• Accessible surface: 568.29
• Positive charged surface: 383.578
• Negative charged surface: 184.712
• Volume: 286
• Hydrophobic surface: 290.952
• Hydrophilic surface: 277.338

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