PUBCHEM-ZINC05847835

MMsINC code: MMs03414828

• Type: Ionized
• Formula: C₆H₁₃N₂O₂+
• SMILES: O=C(NO)C1CC[NH2+]CC1
• InChI: InChI=1/C6H12N2O2/c9-6(8-10)5-1-3-7-4-2-5/h5,7,10H,1-4H2,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=16.6967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.182 g/mol
• logS: 0.2761
• SlogP: -1.5348
• Reactive groups: 0

Topological Properties

• Globularity: 0.134259
• Sterimol/B1: 2.3679
• Sterimol/B2: 2.91438
• Sterimol/B3: 2.9255
• Sterimol/B4: 5.03846
• Sterimol/L: 10.5694

Surface and Volume Properties

• Accessible surface: 326.997
• Positive charged surface: 253.253
• Negative charged surface: 73.744
• Volume: 141.375
• Hydrophobic surface: 156.745
• Hydrophilic surface: 170.252

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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