NCID-ZINC04877142

MMsINC code: MMs02411311

• 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)=111.001 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: 0.118394
• Sterimol/B1: 3.16934
• Sterimol/B2: 3.83297
• Sterimol/B3: 5.02174
• Sterimol/B4: 5.10739
• Sterimol/L: 13.2397

Surface and Volume Properties

• Accessible surface: 474.408
• Positive charged surface: 357.748
• Negative charged surface: 116.66
• Volume: 243.25
• Hydrophobic surface: 105.487
• Hydrophilic surface: 368.921

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