PUBCHEM-ZINC03873919

MMsINC code: MMs03082111

• Type: Neutral
• Formula: C₁₇H₂₇N₇O₅
• SMILES: O1C(CC(N)CCC(N)C(O)=O)(C)C(O)C(O)C1(n1c2ncnc(N)c2nc1)C
• InChI: InChI=1/C17H27N7O5/c1-16(5-8(18)3-4-9(19)15(27)28)11(25)12(26)17(2,29-16)24-7-23-10-13(20)21-6-22-14(10)24/h6-9,11-12,25-26H,3-5,18-19H2,1-2H3,(H,27,28)(H2,20,21,22)/t8-,9+,11+,12+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=126.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.447 g/mol
• logS: -1.97874
• SlogP: -1.1871
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811195
• Sterimol/B1: 2.25852
• Sterimol/B2: 3.41025
• Sterimol/B3: 5.24462
• Sterimol/B4: 8.31146
• Sterimol/L: 18.0584

Surface and Volume Properties

• Accessible surface: 654.448
• Positive charged surface: 503.081
• Negative charged surface: 151.367
• Volume: 367.5
• Hydrophobic surface: 226.042
• Hydrophilic surface: 428.406

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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