NCID-ZINC01731789

MMsINC code: MMs02354548

• Type: Neutral
• Formula: C₁₁H₂₁N₅O₅
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(N)=N)CCC(O)=O
• InChI: InChI=1/C11H21N5O5/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-2.95529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.319 g/mol
• logS: -0.25392
• SlogP: -1.98883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416155
• Sterimol/B1: 2.6274
• Sterimol/B2: 3.41408
• Sterimol/B3: 5.76319
• Sterimol/B4: 6.00712
• Sterimol/L: 16.4512

Surface and Volume Properties

• Accessible surface: 559.852
• Positive charged surface: 377.855
• Negative charged surface: 181.997
• Volume: 273.25
• Hydrophobic surface: 146.823
• Hydrophilic surface: 413.029

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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