PUBCHEM-ZINC03870969

MMsINC code: MMs03080075

• Type: Ionized
• Formula: C₆H₉N₂O₂+
• SMILES: o1nc(O)c2c1CC[NH2+]C2
• InChI: InChI=1/C6H8N2O2/c9-6-4-3-7-2-1-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=-4.5126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.15 g/mol
• logS: -0.03344
• SlogP: -0.73393
• Reactive groups: 0

Topological Properties

• Globularity: 0.101934
• Sterimol/B1: 2.33615
• Sterimol/B2: 2.53033
• Sterimol/B3: 3.00273
• Sterimol/B4: 5.09397
• Sterimol/L: 9.82382

Surface and Volume Properties

• Accessible surface: 304.602
• Positive charged surface: 223.513
• Negative charged surface: 81.0896
• Volume: 128.5
• Hydrophobic surface: 155.231
• Hydrophilic surface: 149.371

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