OAKWOOD-ZINC02585674

MMsINC code: MMs02547173

• Type: Ionized
• Formula: C₇H₁₇N₄+
• SMILES: [NH3+]CC1CCN(CC1)C(N)=N
• InChI: InChI=1/C7H16N4/c8-5-6-1-3-11(4-2-6)7(9)10/h6H,1-5,8H2,(H3,9,10)/p+1

Potential Energy
Epot(MMFF94)=-30.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.241 g/mol
• logS: -0.10077
• SlogP: -1.16623
• Reactive groups: 0

Topological Properties

• Globularity: 0.120127
• Sterimol/B1: 2.36284
• Sterimol/B2: 3.18727
• Sterimol/B3: 3.23354
• Sterimol/B4: 5.0065
• Sterimol/L: 11.587

Surface and Volume Properties

• Accessible surface: 363.255
• Positive charged surface: 315.613
• Negative charged surface: 47.6425
• Volume: 170
• Hydrophobic surface: 165.082
• Hydrophilic surface: 198.173

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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