NCID-ZINC05023616

MMsINC code: MMs02429290

• Type: Neutral
• Formula: C₁₂H₁₈N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1N/1C=CC(=N\C\1=N\C(C(O)=O)C)N
• InChI: InChI=1/C12H18N4O6/c1-5(11(20)21)14-12-15-7(13)2-3-16(12)10-9(19)8(18)6(4-17)22-10/h2-3,5-6,8-10,17-19H,4H2,1H3,(H,20,21)(H2,13,14,15)/t5-,6-,8+,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=151.222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.298 g/mol
• logS: -0.49023
• SlogP: -2.559
• Reactive groups: 0

Topological Properties

• Globularity: 0.194916
• Sterimol/B1: 2.23145
• Sterimol/B2: 3.56934
• Sterimol/B3: 4.68017
• Sterimol/B4: 8.38609
• Sterimol/L: 12.8097

Surface and Volume Properties

• Accessible surface: 507.062
• Positive charged surface: 348.103
• Negative charged surface: 158.959
• Volume: 265.75
• Hydrophobic surface: 178.074
• Hydrophilic surface: 328.988

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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