PUBCHEM-ZINC05647665

MMsINC code: MMs03334476

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NCC(=O)c2nc1
• InChI: InChI=1/C11H14N4O6/c16-2-5-7(18)8(19)10(21-5)15-3-13-6-4(17)1-12-11(20)14-9(6)15/h3,5,7-8,10,16,18-19H,1-2H2,(H2,12,14,20)/t5-,7+,8-,10+/m0/s1

Potential Energy
Epot(MMFF94)=119.961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.255 g/mol
• logS: -0.40894
• SlogP: -2.0921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713541
• Sterimol/B1: 2.80332
• Sterimol/B2: 3.27653
• Sterimol/B3: 3.3588
• Sterimol/B4: 5.93111
• Sterimol/L: 13.4191

Surface and Volume Properties

• Accessible surface: 464.668
• Positive charged surface: 324.768
• Negative charged surface: 139.9
• Volume: 239.125
• Hydrophobic surface: 173.283
• Hydrophilic surface: 291.385

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