PUBCHEM-ZINC02008726

MMsINC code: MMs02847901

• Type: Ionized
• Formula: C₅H₁₀N₃O₂-
• SMILES: O=C([O-])CCN(C(N)=N)C
• InChI: InChI=1/C5H11N3O2/c1-8(5(6)7)3-2-4(9)10/h2-3H2,1H3,(H3,6,7)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-43.4612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.154 g/mol
• logS: 0.0567
• SlogP: -2.04833
• Reactive groups: 0

Topological Properties

• Globularity: 0.142514
• Sterimol/B1: 2.20195
• Sterimol/B2: 2.76344
• Sterimol/B3: 3.04375
• Sterimol/B4: 5.76971
• Sterimol/L: 10.4522

Surface and Volume Properties

• Accessible surface: 322.189
• Positive charged surface: 210.377
• Negative charged surface: 111.812
• Volume: 135.25
• Hydrophobic surface: 114.924
• Hydrophilic surface: 207.265

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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