PUBCHEM-ZINC05113445

MMsINC code: MMs03201696

• Type: Neutral
• Formula: C₄H₁₂N₄O
• SMILES: O(N=C(N)N)CCCN
• InChI: InChI=1/C4H12N4O/c5-2-1-3-9-8-4(6)7/h1-3,5H2,(H4,6,7,8)

Potential Energy
Epot(MMFF94)=-22.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.167 g/mol
• logS: 0.06301
• SlogP: -1.4598
• Reactive groups: 0

Topological Properties

• Globularity: 0.026031
• Sterimol/B1: 2.4063
• Sterimol/B2: 2.47538
• Sterimol/B3: 2.88694
• Sterimol/B4: 3.48029
• Sterimol/L: 12.694

Surface and Volume Properties

• Accessible surface: 347.386
• Positive charged surface: 291.192
• Negative charged surface: 56.1932
• Volume: 132.5
• Hydrophobic surface: 123.316
• Hydrophilic surface: 224.07

Pharmacophoric Properties

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