NCID-ZINC05386607

MMsINC code: MMs02457764

• Type: Neutral
• Formula: C₁₀H₁₀N₄O₆
• SMILES: O1C(C(O)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5-,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=93.5602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.212 g/mol
• logS: -0.81311
• SlogP: -1.9144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759315
• Sterimol/B1: 2.89244
• Sterimol/B2: 3.06425
• Sterimol/B3: 3.52082
• Sterimol/B4: 4.97567
• Sterimol/L: 13.6285

Surface and Volume Properties

• Accessible surface: 435.352
• Positive charged surface: 285.122
• Negative charged surface: 150.23
• Volume: 217
• Hydrophobic surface: 120.609
• Hydrophilic surface: 314.743

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1