CHEMDIV-ZINC03898166

MMsINC code: MMs00918136

• Type: Neutral
• Formula: C₁₅H₂₂N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CCN(CC1)C
• InChI: InChI=1/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25)/t8-,10+,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=153.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.378 g/mol
• logS: -1.19061
• SlogP: -2.2549
• Reactive groups: 0

Topological Properties

• Globularity: 0.135789
• Sterimol/B1: 3.37422
• Sterimol/B2: 3.96525
• Sterimol/B3: 4.42356
• Sterimol/B4: 8.09824
• Sterimol/L: 14.4629

Surface and Volume Properties

• Accessible surface: 585.35
• Positive charged surface: 481.226
• Negative charged surface: 104.124
• Volume: 321.625
• Hydrophobic surface: 319.112
• Hydrophilic surface: 266.238

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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