BACHEM-ZINC04899478

MMsINC code: MMs00484924

• Type: Neutral
• Formula: C₁₃H₂₅N₇O₃
• SMILES: O=C(NC(CCCNC(N)=N)C(=O)NCC(=O)N)C1NCCC1
• InChI: InChI=1/C13H25N7O3/c14-10(21)7-19-11(22)9(4-2-6-18-13(15)16)20-12(23)8-3-1-5-17-8/h8-9,17H,1-7H2,(H2,14,21)(H,19,22)(H,20,23)(H4,15,16,18)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=31.7204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.389 g/mol
• logS: -1.25764
• SlogP: -2.91203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0907023
• Sterimol/B1: 2.89869
• Sterimol/B2: 3.51591
• Sterimol/B3: 3.93414
• Sterimol/B4: 9.75349
• Sterimol/L: 15.4445

Surface and Volume Properties

• Accessible surface: 612.157
• Positive charged surface: 471.808
• Negative charged surface: 140.35
• Volume: 308.25
• Hydrophobic surface: 258.365
• Hydrophilic surface: 353.792

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: 0