NCID-ZINC05700158

MMsINC code: MMs02486601

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₅
• SMILES: O1C(CO)C(O)C(O)C(N(C)C)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C12H20N4O5/c1-15(2)8-10(19)9(18)6(5-17)21-11(8)16-4-3-7(13)14-12(16)20/h3-4,6,8-11,17-19H,5H2,1-2H3,(H2,13,14,20)/t6-,8+,9+,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=121.621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.315 g/mol
• logS: 0.0297
• SlogP: -2.3379
• Reactive groups: 0

Topological Properties

• Globularity: 0.194559
• Sterimol/B1: 2.80614
• Sterimol/B2: 3.31066
• Sterimol/B3: 5.01997
• Sterimol/B4: 7.18475
• Sterimol/L: 12.7802

Surface and Volume Properties

• Accessible surface: 478.062
• Positive charged surface: 368.107
• Negative charged surface: 109.955
• Volume: 261.375
• Hydrophobic surface: 236.425
• Hydrophilic surface: 241.637

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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