NANOSIN-ZINC04754302

MMsINC code: MMs02212228

• Type: Neutral
• Formula: C₈H₁₅N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1NNC(=O)C(=O)N
• InChI: InChI=1/C8H15N3O7/c9-6(16)7(17)10-11-8-5(15)4(14)3(13)2(1-12)18-8/h2-5,8,11-15H,1H2,(H2,9,16)(H,10,17)/t2-,3-,4-,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=112.818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.222 g/mol
• logS: 0.89899
• SlogP: -5.1076
• Reactive groups: 0

Topological Properties

• Globularity: 0.14816
• Sterimol/B1: 3.1981
• Sterimol/B2: 3.34964
• Sterimol/B3: 3.54113
• Sterimol/B4: 7.12324
• Sterimol/L: 12.8273

Surface and Volume Properties

• Accessible surface: 454.587
• Positive charged surface: 321.793
• Negative charged surface: 132.794
• Volume: 212.875
• Hydrophobic surface: 110.015
• Hydrophilic surface: 344.572

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0