PUBCHEM-ZINC05194965

MMsINC code: MMs03222844

• Type: Ionized
• Formula: C₅H₁₂N₃+
• SMILES: [NH2+]=C(NCC(C)=C)N
• InChI: InChI=1/C5H11N3/c1-4(2)3-8-5(6)7/h1,3H2,2H3,(H4,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-69.5821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.172 g/mol
• logS: -0.39987
• SlogP: -1.7741
• Reactive groups: 0

Topological Properties

• Globularity: 0.228141
• Sterimol/B1: 2.2243
• Sterimol/B2: 2.32968
• Sterimol/B3: 4.16911
• Sterimol/B4: 4.7015
• Sterimol/L: 9.14813

Surface and Volume Properties

• Accessible surface: 313.002
• Positive charged surface: 240.876
• Negative charged surface: 72.1261
• Volume: 127.875
• Hydrophobic surface: 135.762
• Hydrophilic surface: 177.24

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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