ASINEX-ZINC04992698

MMsINC code: MMs00424861

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-8.65331 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: 0.0822644
• Sterimol/B1: 2.89233
• Sterimol/B2: 3.94394
• Sterimol/B3: 4.40461
• Sterimol/B4: 4.52737
• Sterimol/L: 13.7518

Surface and Volume Properties

• Accessible surface: 438.019
• Positive charged surface: 296.33
• Negative charged surface: 141.689
• Volume: 203.875
• Hydrophobic surface: 105.262
• Hydrophilic surface: 332.757

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