PUBCHEM-ZINC05955136

MMsINC code: MMs03458912

• Type: Neutral
• Formula: C₁₃H₁₆N₆O₄-2
• SMILES: OC(=O)C([N-]C[N-]C(Cc1[nH]cnc1)C(O)=O)Cc1[nH]cnc1
• InChI: InChI=1/C13H16N6O4/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/h3-6,10-11H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/q-2/t10-,11+

Potential Energy
Epot(MMFF94)=102.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.309 g/mol
• logS: -0.0434
• SlogP: 0.52924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724177
• Sterimol/B1: 2.31527
• Sterimol/B2: 4.06499
• Sterimol/B3: 4.25691
• Sterimol/B4: 7.27275
• Sterimol/L: 12.6925

Surface and Volume Properties

• Accessible surface: 565.309
• Positive charged surface: 434.983
• Negative charged surface: 130.327
• Volume: 280.875
• Hydrophobic surface: 307.253
• Hydrophilic surface: 258.056

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 2
• 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