PUBCHEM-ZINC05134059

MMsINC code: MMs03208975

• Type: Ionized
• Formula: C₆H₁₀N₃O₂-
• SMILES: O=C([O-])CCN1CCN=C1N
• InChI: InChI=1/C6H11N3O2/c7-6-8-2-4-9(6)3-1-5(10)11/h1-4H2,(H2,7,8)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-22.9994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.165 g/mol
• logS: 0.01385
• SlogP: -2.2433
• Reactive groups: 0

Topological Properties

• Globularity: 0.139939
• Sterimol/B1: 2.71017
• Sterimol/B2: 2.78911
• Sterimol/B3: 3.13208
• Sterimol/B4: 4.9714
• Sterimol/L: 10.7824

Surface and Volume Properties

• Accessible surface: 339.567
• Positive charged surface: 235.291
• Negative charged surface: 104.277
• Volume: 143.875
• Hydrophobic surface: 140.288
• Hydrophilic surface: 199.279

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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