OAKWOOD-ZINC02585910

MMsINC code: MMs02547248

• Type: Neutral
• Formula: C₅H₁₄N₄+2
• SMILES: [NH2+]1CCN(CC1)C(=[NH2+])N
• InChI: InChI=1/C5H12N4/c6-5(7)9-3-1-8-2-4-9/h8H,1-4H2,(H3,6,7)/p+2

Potential Energy
Epot(MMFF94)=-10.7393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.195 g/mol
• logS: 0.32791
• SlogP: -4.0608
• Reactive groups: 0

Topological Properties

• Globularity: 0.129805
• Sterimol/B1: 2.35181
• Sterimol/B2: 2.54225
• Sterimol/B3: 3.44641
• Sterimol/B4: 4.85036
• Sterimol/L: 9.30976

Surface and Volume Properties

• Accessible surface: 319.923
• Positive charged surface: 300.24
• Negative charged surface: 19.6835
• Volume: 138.125
• Hydrophobic surface: 140.273
• Hydrophilic surface: 179.65

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 4
• 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