NCID-ZINC05181260

MMsINC code: MMs02446423

• Type: Neutral
• Formula: C₁₁H₂₃N₇O₄
• SMILES: OCC(N)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)N
• InChI: InChI=1/C11H23N7O4/c12-6(5-19)10(22)17-4-8(20)18-7(9(13)21)2-1-3-16-11(14)15/h6-7,19H,1-5,12H2,(H2,13,21)(H,17,22)(H,18,20)(H4,14,15,16)/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=23.2917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.35 g/mol
• logS: -0.42714
• SlogP: -4.34443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318642
• Sterimol/B1: 2.70845
• Sterimol/B2: 3.09038
• Sterimol/B3: 3.40235
• Sterimol/B4: 8.68808
• Sterimol/L: 18.462

Surface and Volume Properties

• Accessible surface: 593.345
• Positive charged surface: 436.587
• Negative charged surface: 156.758
• Volume: 288.5
• Hydrophobic surface: 170.229
• Hydrophilic surface: 423.116

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0