NCID-ZINC05812107

MMsINC code: MMs02501314

• Type: Neutral
• Formula: C₁₄H₂₇N₅O₃
• SMILES: O=C(NC(CCCNC(N)=N)C=O)C(NC(=O)C)CC(C)C
• InChI: InChI=1/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=17.0835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.402 g/mol
• logS: -2.25909
• SlogP: -0.51583
• Reactive groups: 1

Topological Properties

• Globularity: 0.160069
• Sterimol/B1: 2.98899
• Sterimol/B2: 4.71823
• Sterimol/B3: 5.15926
• Sterimol/B4: 7.73944
• Sterimol/L: 16.2733

Surface and Volume Properties

• Accessible surface: 601.302
• Positive charged surface: 429.817
• Negative charged surface: 171.486
• Volume: 310.875
• Hydrophobic surface: 310.731
• Hydrophilic surface: 290.571

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1