NCID-ZINC01610019

MMsINC code: MMs02260939

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1nnc2c1N=C(OC)NC2=O
• InChI: InChI=1/C11H15N5O7/c1-22-11-12-8-4(9(21)13-11)14-15-16(8)10-7(20)6(19)5(18)3(2-17)23-10/h3,5-7,10,17-20H,2H2,1H3,(H,12,13,21)/t3-,5-,6+,7+,10+/m1/s1

Potential Energy
Epot(MMFF94)=96.4133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.269 g/mol
• logS: 0.05519
• SlogP: -3.2767
• Reactive groups: 0

Topological Properties

• Globularity: 0.208981
• Sterimol/B1: 2.41576
• Sterimol/B2: 3.42046
• Sterimol/B3: 5.68251
• Sterimol/B4: 5.93916
• Sterimol/L: 12.9479

Surface and Volume Properties

• Accessible surface: 515.971
• Positive charged surface: 356.824
• Negative charged surface: 159.148
• Volume: 259.75
• Hydrophobic surface: 194.442
• Hydrophilic surface: 321.529

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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: 1