PUBCHEM-ZINC05828683

MMsINC code: MMs03404110

• Type: Neutral
• Formula: C₄H₁₁N₃O
• SMILES: O=C(N)C(N)CCN
• InChI: InChI=1/C4H11N3O/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H2,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=17.2683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.152 g/mol
• logS: 0.54641
• SlogP: -1.8522
• Reactive groups: 0

Topological Properties

• Globularity: 0.126253
• Sterimol/B1: 2.52518
• Sterimol/B2: 2.74948
• Sterimol/B3: 3.29928
• Sterimol/B4: 4.20888
• Sterimol/L: 9.8165

Surface and Volume Properties

• Accessible surface: 298.8
• Positive charged surface: 226.171
• Negative charged surface: 72.6293
• Volume: 116.375
• Hydrophobic surface: 78.2337
• Hydrophilic surface: 220.5663

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1