BACHEM-ZINC02561030

MMsINC code: MMs00484125

• Type: Neutral
• Formula: C₁₀H₁₈N₄O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)CN)CO)C
• InChI: InChI=1/C10H18N4O6/c1-5(10(19)20)13-9(18)6(4-15)14-8(17)3-12-7(16)2-11/h5-6,15H,2-4,11H2,1H3,(H,12,16)(H,13,18)(H,14,17)(H,19,20)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=68.3693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.276 g/mol
• logS: 0.07988
• SlogP: -3.8723
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375622
• Sterimol/B1: 2.07545
• Sterimol/B2: 2.68671
• Sterimol/B3: 3.50885
• Sterimol/B4: 6.6513
• Sterimol/L: 18.6949

Surface and Volume Properties

• Accessible surface: 542.953
• Positive charged surface: 386.029
• Negative charged surface: 156.924
• Volume: 253.125
• Hydrophobic surface: 193.726
• Hydrophilic surface: 349.227

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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