NCID-ZINC04878571

MMsINC code: MMs02411640

• Type: Neutral
• Formula: C₁₂H₁₀N₄O₇
• SMILES: O=C1NC(=NC(NC(=O)\C=C/C(O)=O)=C1)NC(=O)\C=C/C(O)=O
• InChI: InChI=1/C12H10N4O7/c17-7(1-3-10(20)21)13-6-5-9(19)16-12(14-6)15-8(18)2-4-11(22)23/h1-5H,(H,20,21)(H,22,23)(H3,13,14,15,16,17,18,19)/b3-1-,4-2-

Potential Energy
Epot(MMFF94)=54.8263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.233 g/mol
• logS: -2.42578
• SlogP: -2.1724
• Reactive groups: 0

Topological Properties

• Globularity: 0.0447626
• Sterimol/B1: 3.05235
• Sterimol/B2: 3.26822
• Sterimol/B3: 4.59992
• Sterimol/B4: 7.36914
• Sterimol/L: 13.095

Surface and Volume Properties

• Accessible surface: 501.998
• Positive charged surface: 290.867
• Negative charged surface: 211.131
• Volume: 256
• Hydrophobic surface: 185.031
• Hydrophilic surface: 316.967

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1