OAKWOOD-ZINC02578431

MMsINC code: MMs02546791

• Type: Neutral
• Formula: C₆H₁₂N₃+
• SMILES: [NH3+]Cc1cn(nc1)CC
• InChI: InChI=1/C6H11N3/c1-2-9-5-6(3-7)4-8-9/h4-5H,2-3,7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-2.79329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.183 g/mol
• logS: 0.31733
• SlogP: 0.1777
• Reactive groups: 0

Topological Properties

• Globularity: 0.112833
• Sterimol/B1: 2.376
• Sterimol/B2: 2.44257
• Sterimol/B3: 3.5602
• Sterimol/B4: 4.56631
• Sterimol/L: 10.8841

Surface and Volume Properties

• Accessible surface: 333.079
• Positive charged surface: 279.743
• Negative charged surface: 53.3352
• Volume: 140.25
• Hydrophobic surface: 201.983
• Hydrophilic surface: 131.096

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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