PUBCHEM-ZINC05850495

MMsINC code: MMs03416464

• Type: Neutral
• Formula: C₁₀H₁₈N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C2NC=NC(O)C2NC1
• InChI: InChI=1/C10H18N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4-10,13,15-18H,1,3H2,(H,11,12)/t4-,5+,6-,7-,8-,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=77.5969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.277 g/mol
• logS: 1.45432
• SlogP: -4.0673
• Reactive groups: 0

Topological Properties

• Globularity: 0.14553
• Sterimol/B1: 3.11338
• Sterimol/B2: 3.25916
• Sterimol/B3: 3.82744
• Sterimol/B4: 6.44451
• Sterimol/L: 12.0391

Surface and Volume Properties

• Accessible surface: 456.955
• Positive charged surface: 380.496
• Negative charged surface: 76.4585
• Volume: 234.5
• Hydrophobic surface: 184.654
• Hydrophilic surface: 272.301

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0