NCID-ZINC05883169

MMsINC code: MMs02509389

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1nc(nc1)C(NCC(O)=O)=N
• InChI: InChI=1/C10H15N5O6/c11-8(12-1-5(17)18)9-13-3-15(14-9)10-7(20)6(19)4(2-16)21-10/h3-4,6-7,10,16,19-20H,1-2H2,(H2,11,12)(H,17,18)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=95.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.259 g/mol
• logS: 0.38347
• SlogP: -3.01533
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385124
• Sterimol/B1: 3.12431
• Sterimol/B2: 3.99615
• Sterimol/B3: 4.02549
• Sterimol/B4: 5.0653
• Sterimol/L: 16.9296

Surface and Volume Properties

• Accessible surface: 526.328
• Positive charged surface: 383.084
• Negative charged surface: 143.244
• Volume: 250.25
• Hydrophobic surface: 181.636
• Hydrophilic surface: 344.692

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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