NCID-ZINC04428619

MMsINC code: MMs02386925

• Type: Tautomer
• Formula: C₅H₁₁N₇
• SMILES: [N+](=NCCN(CCN=[N+]=[N-])C)=[N-]
• InChI: InChI=1/C5H11N7/c1-12(4-2-8-10-6)5-3-9-11-7/h2-5H2,1H3

Potential Energy
Epot(MMFF94)=43.5275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.192 g/mol
• logS: 0.17933
• SlogP: 1.5388
• Reactive groups: 1

Topological Properties

• Globularity: 0.0727778
• Sterimol/B1: 2.04516
• Sterimol/B2: 2.99431
• Sterimol/B3: 3.21169
• Sterimol/B4: 4.76509
• Sterimol/L: 14.5313

Surface and Volume Properties

• Accessible surface: 380.465
• Positive charged surface: 216.127
• Negative charged surface: 164.337
• Volume: 158.875
• Hydrophobic surface: 192.936
• Hydrophilic surface: 187.529

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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