NCID-ZINC01576266

MMsINC code: MMs02234845

• Type: Neutral
• Formula: C₁₂H₂₅N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(N)=N)CC(C)C
• InChI: InChI=1/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=7.61042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.364 g/mol
• logS: -1.73381
• SlogP: -0.80753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648867
• Sterimol/B1: 2.32645
• Sterimol/B2: 2.55114
• Sterimol/B3: 4.22998
• Sterimol/B4: 8.19843
• Sterimol/L: 16.1708

Surface and Volume Properties

• Accessible surface: 563.903
• Positive charged surface: 398.799
• Negative charged surface: 165.104
• Volume: 284
• Hydrophobic surface: 208.181
• Hydrophilic surface: 355.722

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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: 1