NCID-ZINC01703617

MMsINC code: MMs02332637

• Type: Neutral
• Formula: C₁₇H₂₀N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2cnc(nc2N)N)cc1)CCC(O)=O
• InChI: InChI=1/C17H20N6O5/c18-14-10(8-21-17(19)23-14)7-20-11-3-1-9(2-4-11)15(26)22-12(16(27)28)5-6-13(24)25/h1-4,8,12,20H,5-7H2,(H,22,26)(H,24,25)(H,27,28)(H4,18,19,21,23)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=21.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.384 g/mol
• logS: -2.42836
• SlogP: 0.5673
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405911
• Sterimol/B1: 2.21772
• Sterimol/B2: 2.91714
• Sterimol/B3: 5.10466
• Sterimol/B4: 7.67178
• Sterimol/L: 19.4853

Surface and Volume Properties

• Accessible surface: 658.874
• Positive charged surface: 428.554
• Negative charged surface: 230.319
• Volume: 342
• Hydrophobic surface: 255.124
• Hydrophilic surface: 403.75

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0