PUBCHEM-ZINC05850281

MMsINC code: MMs03416354

• Type: Tautomer
• Formula: C₁₀H₁₈N₄O₂-2
• SMILES: O=C\1NCC[N-]CCC[N-]CCN/C(/O)=C/1
• InChI: InChI=1/C10H18N4O2/c15-9-8-10(16)14-7-5-12-3-1-2-11-4-6-13-9/h8,13,15H,1-7H2,(H,14,16)/q-2/b9-8-

Potential Energy
Epot(MMFF94)=116.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.28 g/mol
• logS: 0.30082
• SlogP: 0.2427
• Reactive groups: 0

Topological Properties

• Globularity: 0.122892
• Sterimol/B1: 2.54689
• Sterimol/B2: 2.92016
• Sterimol/B3: 3.41184
• Sterimol/B4: 5.67282
• Sterimol/L: 11.9052

Surface and Volume Properties

• Accessible surface: 407.171
• Positive charged surface: 323.296
• Negative charged surface: 83.8751
• Volume: 217
• Hydrophobic surface: 283.752
• Hydrophilic surface: 123.419

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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