ASINEX-ZINC04513754

MMsINC code: MMs00347298

• Type: Neutral
• Formula: C₁₀H₁₁N₅O₅
• SMILES: O1C(C(O)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=90.5088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.228 g/mol
• logS: -1.16106
• SlogP: -1.7922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617068
• Sterimol/B1: 2.76963
• Sterimol/B2: 3.12756
• Sterimol/B3: 3.49365
• Sterimol/B4: 5.51622
• Sterimol/L: 13.6303

Surface and Volume Properties

• Accessible surface: 448.855
• Positive charged surface: 312.196
• Negative charged surface: 136.659
• Volume: 222.375
• Hydrophobic surface: 108.237
• Hydrophilic surface: 340.618

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1