NCID-ZINC05161271

MMsINC code: MMs02445573

• Type: Neutral
• Formula: C₃H₉N₅O₂
• SMILES: O=[N+]([O-])NCCNC(N)=N
• InChI: InChI=1/C3H9N5O2/c4-3(5)6-1-2-7-8(9)10/h7H,1-2H2,(H4,4,5,6)

Potential Energy
Epot(MMFF94)=-39.4423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.138 g/mol
• logS: -0.36908
• SlogP: -1.74923
• Reactive groups: 1

Topological Properties

• Globularity: 0.0260076
• Sterimol/B1: 2.37373
• Sterimol/B2: 2.37712
• Sterimol/B3: 3.10122
• Sterimol/B4: 3.2989
• Sterimol/L: 11.8027

Surface and Volume Properties

• Accessible surface: 322.668
• Positive charged surface: 191.193
• Negative charged surface: 131.474
• Volume: 125.25
• Hydrophobic surface: 63.27
• Hydrophilic surface: 259.398

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 1
• 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