PUBCHEM-ZINC04772503

MMsINC code: MMs03168810

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc1)C(=O)NNC2=O
• InChI: InChI=1/C10H12N4O6/c15-1-3-6(16)7(17)10(20-3)14-2-11-4-5(14)9(19)13-12-8(4)18/h2-3,6-7,10,15-17H,1H2,(H,12,18)(H,13,19)/t3-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=111.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.228 g/mol
• logS: -0.30656
• SlogP: -3.0217
• Reactive groups: 0

Topological Properties

• Globularity: 0.10289
• Sterimol/B1: 2.20167
• Sterimol/B2: 3.42601
• Sterimol/B3: 3.77672
• Sterimol/B4: 5.45255
• Sterimol/L: 13.5164

Surface and Volume Properties

• Accessible surface: 449.911
• Positive charged surface: 313.424
• Negative charged surface: 136.487
• Volume: 223.5
• Hydrophobic surface: 142.028
• Hydrophilic surface: 307.883

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