PUBCHEM-ZINC04772388

MMsINC code: MMs03168785

• Type: Neutral
• Formula: C₁₀H₁₆N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cnc(C(=O)NN)c1C(=O)NN
• InChI: InChI=1/C10H16N6O6/c11-14-8(20)4-5(9(21)15-12)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-3,6-7,10,17-19H,1,11-12H2,(H,14,20)(H,15,21)/t3-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=176.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.274 g/mol
• logS: -0.21764
• SlogP: -4.2029
• Reactive groups: 0

Topological Properties

• Globularity: 0.061695
• Sterimol/B1: 2.65437
• Sterimol/B2: 2.96276
• Sterimol/B3: 3.84924
• Sterimol/B4: 7.57877
• Sterimol/L: 13.9224

Surface and Volume Properties

• Accessible surface: 495.477
• Positive charged surface: 356.13
• Negative charged surface: 139.346
• Volume: 255
• Hydrophobic surface: 121.086
• Hydrophilic surface: 374.391

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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