PUBCHEM-ZINC05955088

MMsINC code: MMs03458879

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₄
• SMILES: OC(=O)C(NCNC(Cc1[nH]cnc1)C(O)=O)Cc1[nH]cnc1
• InChI: InChI=1/C13H18N6O4/c20-12(21)10(1-8-3-14-5-16-8)18-7-19-11(13(22)23)2-9-4-15-6-17-9/h3-6,10-11,18-19H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/t10-,11+

Potential Energy
Epot(MMFF94)=46.6921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.325 g/mol
• logS: 0.00538
• SlogP: -1.03896
• Reactive groups: 0

Topological Properties

• Globularity: 0.164132
• Sterimol/B1: 2.63344
• Sterimol/B2: 4.66468
• Sterimol/B3: 5.35808
• Sterimol/B4: 6.34383
• Sterimol/L: 13.4067

Surface and Volume Properties

• Accessible surface: 531.615
• Positive charged surface: 423.135
• Negative charged surface: 108.48
• Volume: 287.375
• Hydrophobic surface: 284.221
• Hydrophilic surface: 247.394

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0