PUBCHEM-ZINC05282303

MMsINC code: MMs03231204

• Type: Neutral
• Formula: C₄H₁₀N₄O₂
• SMILES: O=C(NCCN)NC(=O)N
• InChI: InChI=1/C4H10N4O2/c5-1-2-7-4(10)8-3(6)9/h1-2,5H2,(H4,6,7,8,9,10)

Potential Energy
Epot(MMFF94)=-23.6125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.15 g/mol
• logS: 0.36979
• SlogP: -1.677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0202323
• Sterimol/B1: 2.15649
• Sterimol/B2: 2.40721
• Sterimol/B3: 2.43475
• Sterimol/B4: 3.86807
• Sterimol/L: 12.6148

Surface and Volume Properties

• Accessible surface: 339.111
• Positive charged surface: 260.463
• Negative charged surface: 78.6484
• Volume: 130.5
• Hydrophobic surface: 83.5065
• Hydrophilic surface: 255.6045

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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