CHEMDIV-ZINC03901900

MMsINC code: MMs00918407

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=2N=C(NC(=O)C=2NC1=O)N
• InChI: InChI=1/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5+,8-/m1/s1

Potential Energy
Epot(MMFF94)=50.2138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.243 g/mol
• logS: -0.65535
• SlogP: -3.9358
• Reactive groups: 0

Topological Properties

• Globularity: 0.12742
• Sterimol/B1: 3.18546
• Sterimol/B2: 4.5193
• Sterimol/B3: 4.57484
• Sterimol/B4: 5.24029
• Sterimol/L: 13.2822

Surface and Volume Properties

• Accessible surface: 476.716
• Positive charged surface: 345.878
• Negative charged surface: 130.837
• Volume: 234.75
• Hydrophobic surface: 101.298
• Hydrophilic surface: 375.418

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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