NCID-ZINC05161271

MMsINC code: MMs02445574

• Type: Ionized
• Formula: C₃H₁₀N₅O₂+
• SMILES: O=[N+]([O-])NCCNC(=[NH2+])N
• InChI: InChI=1/C3H9N5O2/c4-3(5)6-1-2-7-8(9)10/h7H,1-2H2,(H4,4,5,6)/p+1

Potential Energy
Epot(MMFF94)=-72.1026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.146 g/mol
• logS: -0.34469
• SlogP: -3.5689
• Reactive groups: 1

Topological Properties

• Globularity: 0.0267414
• Sterimol/B1: 2.43182
• Sterimol/B2: 2.47076
• Sterimol/B3: 3.18998
• Sterimol/B4: 3.32017
• Sterimol/L: 12.1714

Surface and Volume Properties

• Accessible surface: 337.587
• Positive charged surface: 223.497
• Negative charged surface: 114.09
• Volume: 129.5
• Hydrophobic surface: 69.5098
• Hydrophilic surface: 268.0772

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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