PUBCHEM-ZINC05647637

MMsINC code: MMs03334443

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)CNC(=O)c2nc1
• InChI: InChI=1/C11H14N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-6-9(15)14-5(17)1-12-10(6)20/h3-4,7-8,11,16,18-19H,1-2H2,(H,12,20)(H,14,17)/t4-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=112.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.255 g/mol
• logS: -0.40894
• SlogP: -2.728
• Reactive groups: 0

Topological Properties

• Globularity: 0.105671
• Sterimol/B1: 2.15953
• Sterimol/B2: 3.02591
• Sterimol/B3: 4.22036
• Sterimol/B4: 6.15977
• Sterimol/L: 13.5914

Surface and Volume Properties

• Accessible surface: 476.867
• Positive charged surface: 331.49
• Negative charged surface: 145.377
• Volume: 241.375
• Hydrophobic surface: 173.781
• Hydrophilic surface: 303.086

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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