NCID-ZINC04963039

MMsINC code: MMs02419672

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(N)=N
• InChI: InChI=1/C12H16N6O4/c13-9(14)4-1-18(11-6(4)10(15)16-3-17-11)12-8(21)7(20)5(2-19)22-12/h1,3,5,7-8,12,19-21H,2H2,(H3,13,14)(H2,15,16,17)/t5-,7+,8+,12-/m0/s1

Potential Energy
Epot(MMFF94)=82.7106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.298 g/mol
• logS: -1.75832
• SlogP: -1.99543
• Reactive groups: 0

Topological Properties

• Globularity: 0.089373
• Sterimol/B1: 3.34337
• Sterimol/B2: 3.76743
• Sterimol/B3: 3.88719
• Sterimol/B4: 7.77265
• Sterimol/L: 13.5907

Surface and Volume Properties

• Accessible surface: 508.783
• Positive charged surface: 395.609
• Negative charged surface: 107.527
• Volume: 262.5
• Hydrophobic surface: 148.282
• Hydrophilic surface: 360.501

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0