PUBCHEM-ZINC06481989

MMsINC code: MMs03758359

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nccc(NC)c2nc1
• InChI: InChI=1/C12H16N4O4/c1-13-6-2-3-14-11-8(6)15-5-16(11)12-10(19)9(18)7(4-17)20-12/h2-3,5,7,9-10,12,17-19H,4H2,1H3,(H,13,14)/t7-,9-,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=97.3434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.284 g/mol
• logS: -1.03856
• SlogP: -0.82
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425454
• Sterimol/B1: 2.8674
• Sterimol/B2: 3.19931
• Sterimol/B3: 3.48198
• Sterimol/B4: 5.18787
• Sterimol/L: 14.9992

Surface and Volume Properties

• Accessible surface: 502.1
• Positive charged surface: 413.959
• Negative charged surface: 88.1412
• Volume: 248.5
• Hydrophobic surface: 304.612
• Hydrophilic surface: 197.488

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