BACHEM-ZINC02561046

MMsINC code: MMs00484133

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₅
• SMILES: OC(=O)CNC(=O)CNC(=O)C(NC(=O)CN)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H21N5O5/c18-6-14(23)22-13(17(27)21-8-15(24)20-9-16(25)26)5-10-7-19-12-4-2-1-3-11(10)12/h1-4,7,13,19H,5-6,8-9,18H2,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=106.327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.385 g/mol
• logS: -1.91472
• SlogP: -1.52913
• Reactive groups: 0

Topological Properties

• Globularity: 0.0223622
• Sterimol/B1: 2.37261
• Sterimol/B2: 3.73474
• Sterimol/B3: 5.68705
• Sterimol/B4: 5.72503
• Sterimol/L: 20.1756

Surface and Volume Properties

• Accessible surface: 631.098
• Positive charged surface: 418.512
• Negative charged surface: 209.539
• Volume: 336.375
• Hydrophobic surface: 297.573
• Hydrophilic surface: 333.525

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0