NCID-ZINC01629457

MMsINC code: MMs02274981

• Type: Neutral
• Formula: C₁₀H₁₇N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1nnnc1NCC(OCC)=O
• InChI: InChI=1/C10H17N5O6/c1-2-20-6(17)3-11-10-12-13-14-15(10)9-8(19)7(18)5(4-16)21-9/h5,7-9,16,18-19H,2-4H2,1H3,(H,11,12,14)/t5-,7+,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=100.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.275 g/mol
• logS: 0.07236
• SlogP: -2.6449
• Reactive groups: 1

Topological Properties

• Globularity: 0.0509658
• Sterimol/B1: 3.42305
• Sterimol/B2: 3.58338
• Sterimol/B3: 4.1607
• Sterimol/B4: 5.03222
• Sterimol/L: 16.9897

Surface and Volume Properties

• Accessible surface: 537.157
• Positive charged surface: 355.819
• Negative charged surface: 147.293
• Volume: 255
• Hydrophobic surface: 263.4
• Hydrophilic surface: 273.757

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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