PUBCHEM-ZINC05389645

MMsINC code: MMs03255487

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C
• InChI: InChI=1/C12H16N4O4/c1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-19H,3H2,1H3,(H2,13,14,15)/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=76.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.284 g/mol
• logS: -1.46591
• SlogP: -0.97108
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801439
• Sterimol/B1: 2.10531
• Sterimol/B2: 3.15465
• Sterimol/B3: 3.91784
• Sterimol/B4: 7.68058
• Sterimol/L: 13.8164

Surface and Volume Properties

• Accessible surface: 488.159
• Positive charged surface: 357.402
• Negative charged surface: 124.951
• Volume: 248.375
• Hydrophobic surface: 217.494
• Hydrophilic surface: 270.665

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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