NCID-ZINC05030600

MMsINC code: MMs02430653

• Type: Neutral
• Formula: C₁₀H₁₂N₈O₄
• SMILES: O1C(CN=[N+]=[N-])C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C10H12N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,19-20H,1H2,(H3,11,15,16,21)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=82.3941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.258 g/mol
• logS: -1.03432
• SlogP: -1.4023
• Reactive groups: 1

Topological Properties

• Globularity: 0.0805399
• Sterimol/B1: 2.71659
• Sterimol/B2: 3.25114
• Sterimol/B3: 4.66932
• Sterimol/B4: 6.60134
• Sterimol/L: 14.3707

Surface and Volume Properties

• Accessible surface: 490.871
• Positive charged surface: 295.416
• Negative charged surface: 195.455
• Volume: 244.25
• Hydrophobic surface: 126.101
• Hydrophilic surface: 364.77

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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