NCID-ZINC04803321

MMsINC code: MMs02407962

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2NC(=O)NC(=O)c2nc1
• InChI: InChI=1/C16H18N4O9/c1-6(21)26-4-9-11(27-7(2)22)12(28-8(3)23)15(29-9)20-5-17-10-13(20)18-16(25)19-14(10)24/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,24,25)/t9-,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=58.7003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.339 g/mol
• logS: -2.31911
• SlogP: -0.4222
• Reactive groups: 0

Topological Properties

• Globularity: 0.136997
• Sterimol/B1: 2.38138
• Sterimol/B2: 4.24515
• Sterimol/B3: 5.09567
• Sterimol/B4: 10.0225
• Sterimol/L: 15.7969

Surface and Volume Properties

• Accessible surface: 633.509
• Positive charged surface: 380.438
• Negative charged surface: 253.071
• Volume: 339.375
• Hydrophobic surface: 360.832
• Hydrophilic surface: 272.677

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 1