NIH-ZINC04294765

MMsINC code: MMs02533838

• Type: Ionized
• Formula: C₆H₉N₂O₂-
• SMILES: O=C([O-])CNC1=NCCC1
• InChI: InChI=1/C6H10N2O2/c9-6(10)4-8-5-2-1-3-7-5/h1-4H2,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=16.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.15 g/mol
• logS: -0.3467
• SlogP: -1.4818
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649109
• Sterimol/B1: 2.57996
• Sterimol/B2: 3.01421
• Sterimol/B3: 3.06787
• Sterimol/B4: 3.62865
• Sterimol/L: 11.266

Surface and Volume Properties

• Accessible surface: 327.743
• Positive charged surface: 223.137
• Negative charged surface: 104.606
• Volume: 130.875
• Hydrophobic surface: 199.555
• Hydrophilic surface: 128.188

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• 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