PUBCHEM-ZINC05134802

MMsINC code: MMs03209776

• Type: Ionized
• Formula: C₇H₁₁N₂O₂+
• SMILES: o1nc(O)c2c1CCC[NH2+]C2
• InChI: InChI=1/C7H10N2O2/c10-7-5-4-8-3-1-2-6(5)11-9-7/h8H,1-4H2,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=-13.4116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.177 g/mol
• logS: -0.23521
• SlogP: -0.34383
• Reactive groups: 0

Topological Properties

• Globularity: 0.124479
• Sterimol/B1: 2.5604
• Sterimol/B2: 3.36037
• Sterimol/B3: 3.36467
• Sterimol/B4: 4.60048
• Sterimol/L: 9.97773

Surface and Volume Properties

• Accessible surface: 322.092
• Positive charged surface: 239.905
• Negative charged surface: 82.187
• Volume: 143.625
• Hydrophobic surface: 179.235
• Hydrophilic surface: 142.857

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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