NCID-ZINC05706857

MMsINC code: MMs02487659

• Type: Neutral
• Formula: C₁₁H₁₉N₅O₆
• SMILES: OC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C
• InChI: InChI=1/C11H19N5O6/c1-6(11(21)22)16-10(20)5-15-9(19)4-14-8(18)3-13-7(17)2-12/h6H,2-5,12H2,1H3,(H,13,17)(H,14,18)(H,15,19)(H,16,20)(H,21,22)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=70.1983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.302 g/mol
• logS: -0.29523
• SlogP: -4.117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0141939
• Sterimol/B1: 2.15202
• Sterimol/B2: 2.31217
• Sterimol/B3: 3.77677
• Sterimol/B4: 4.65941
• Sterimol/L: 22.3088

Surface and Volume Properties

• Accessible surface: 604.143
• Positive charged surface: 426.328
• Negative charged surface: 177.815
• Volume: 275.625
• Hydrophobic surface: 213.247
• Hydrophilic surface: 390.896

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0