NCID-ZINC05845641

MMsINC code: MMs02506600

• Type: Neutral
• Formula: C₁₆H₂₆N₆O₇
• SMILES: O=C1NC(=O)N(C=C1C)CCOCCOC(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C16H26N6O7/c1-10-9-22(15(26)21-12(10)23)5-6-28-7-8-29-16(27)20-11(13(24)25)3-2-4-19-14(17)18/h9,11H,2-8H2,1H3,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-29.2857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.419 g/mol
• logS: -1.43596
• SlogP: -1.09873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697894
• Sterimol/B1: 3.0745
• Sterimol/B2: 3.88423
• Sterimol/B3: 4.72516
• Sterimol/B4: 9.94046
• Sterimol/L: 17.6487

Surface and Volume Properties

• Accessible surface: 728.903
• Positive charged surface: 522.475
• Negative charged surface: 206.428
• Volume: 370
• Hydrophobic surface: 348.459
• Hydrophilic surface: 380.444

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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