NCID-ZINC05539061

MMsINC code: MMs02471091

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cnc(C(=O)N)c1NC=O
• InChI: InChI=1/C10H14N4O6/c11-8(19)5-9(13-3-16)14(2-12-5)10-7(18)6(17)4(1-15)20-10/h2-4,6-7,10,15,17-18H,1H2,(H2,11,19)(H,13,16)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=96.0402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.244 g/mol
• logS: -0.26237
• SlogP: -2.7427
• Reactive groups: 0

Topological Properties

• Globularity: 0.1213
• Sterimol/B1: 2.23125
• Sterimol/B2: 3.6553
• Sterimol/B3: 4.03115
• Sterimol/B4: 6.41179
• Sterimol/L: 13.6987

Surface and Volume Properties

• Accessible surface: 470.932
• Positive charged surface: 345.438
• Negative charged surface: 125.494
• Volume: 233.375
• Hydrophobic surface: 153.752
• Hydrophilic surface: 317.18

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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