ASINEX-ZINC02575851

MMsINC code: MMs00275261

• Type: Neutral
• Formula: C₈H₁₁N₅O₅
• SMILES: O=C1NC2NC(=O)NC2N1CC(=O)NCC(O)=O
• InChI: InChI=1/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=40.0731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.206 g/mol
• logS: 0.26032
• SlogP: -2.8226
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867538
• Sterimol/B1: 2.52938
• Sterimol/B2: 4.12044
• Sterimol/B3: 4.34904
• Sterimol/B4: 5.08359
• Sterimol/L: 14.1479

Surface and Volume Properties

• Accessible surface: 440.072
• Positive charged surface: 293.125
• Negative charged surface: 146.947
• Volume: 202.75
• Hydrophobic surface: 92.8228
• Hydrophilic surface: 347.2492

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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