NCID-ZINC05015038

MMsINC code: MMs02428575

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1N
• InChI: InChI=1/C10H13N5O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,11,12)(H2,13,14,19,20)/t2-,4+,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=70.327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.243 g/mol
• logS: -0.78752
• SlogP: -2.5524
• Reactive groups: 0

Topological Properties

• Globularity: 0.113567
• Sterimol/B1: 2.97086
• Sterimol/B2: 3.78348
• Sterimol/B3: 3.85481
• Sterimol/B4: 6.8008
• Sterimol/L: 12.196

Surface and Volume Properties

• Accessible surface: 446.126
• Positive charged surface: 301.499
• Negative charged surface: 144.627
• Volume: 232.5
• Hydrophobic surface: 103.688
• Hydrophilic surface: 342.438

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