NCID-ZINC04877147

MMsINC code: MMs02411313

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1N/1C=2N=C(NC(=O)C=2N\C\1=N\O)N
• InChI: InChI=1/C10H14N6O6/c11-9-13-6-3(7(20)14-9)12-10(15-21)16(6)8-5(19)4(18)2(1-17)22-8/h2,4-5,8,17-19,21H,1H2,(H,12,15)(H3,11,13,14,20)/t2-,4-,5+,8-/m1/s1

Potential Energy
Epot(MMFF94)=98.3231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.258 g/mol
• logS: -0.47057
• SlogP: -4.3106
• Reactive groups: 0

Topological Properties

• Globularity: 0.124173
• Sterimol/B1: 3.18044
• Sterimol/B2: 4.2938
• Sterimol/B3: 4.7684
• Sterimol/B4: 5.22352
• Sterimol/L: 13.2686

Surface and Volume Properties

• Accessible surface: 479.17
• Positive charged surface: 351.535
• Negative charged surface: 127.635
• Volume: 245.375
• Hydrophobic surface: 91.3709
• Hydrophilic surface: 387.7991

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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