PUBCHEM-ZINC03869414

MMsINC code: MMs03078526

• Type: Neutral
• Formula: C₉H₁₆N₄O₆
• SMILES: O=C1NC(=O)NC(NCC(O)C(O)C(O)CO)=C1N
• InChI: InChI=1/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1

Potential Energy
Epot(MMFF94)=58.0679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.249 g/mol
• logS: 0.5185
• SlogP: -4.3818
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444588
• Sterimol/B1: 3.09331
• Sterimol/B2: 3.24663
• Sterimol/B3: 4.46746
• Sterimol/B4: 4.48751
• Sterimol/L: 15.8597

Surface and Volume Properties

• Accessible surface: 474.308
• Positive charged surface: 326.659
• Negative charged surface: 147.649
• Volume: 227.5
• Hydrophobic surface: 105.418
• Hydrophilic surface: 368.89

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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