NCID-ZINC05386604

MMsINC code: MMs02457758

• 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)=83.3224 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: 0.085846
• Sterimol/B1: 2.43643
• Sterimol/B2: 2.66726
• Sterimol/B3: 4.42678
• Sterimol/B4: 5.22285
• Sterimol/L: 14.1941

Surface and Volume Properties

• Accessible surface: 444.252
• Positive charged surface: 303.738
• Negative charged surface: 140.513
• Volume: 218.625
• Hydrophobic surface: 139.905
• Hydrophilic surface: 304.347

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