PUBCHEM-ZINC05011752

MMsINC code: MMs03189263

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄
• SMILES: O1C(CCC(=O)N)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H16N6O4/c13-6(19)2-1-5-8(20)9(21)12(22-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H2,14,15,16)/t5-,8+,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=74.4399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.298 g/mol
• logS: -1.52747
• SlogP: -1.6113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873511
• Sterimol/B1: 2.22455
• Sterimol/B2: 3.97752
• Sterimol/B3: 4.70128
• Sterimol/B4: 4.87717
• Sterimol/L: 15.8374

Surface and Volume Properties

• Accessible surface: 516.152
• Positive charged surface: 404.281
• Negative charged surface: 111.871
• Volume: 265.25
• Hydrophobic surface: 183.95
• Hydrophilic surface: 332.202

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1