IBS-ZINC03985038

MMsINC code: MMs01873199

• Type: Ionized
• Formula: C₅H₆N₃O₂-
• SMILES: O=C([O-])c1ncn(C)c1N
• InChI: InChI=1/C5H7N3O2/c1-8-2-7-3(4(8)6)5(9)10/h2H,6H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=39.909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.122 g/mol
• logS: -0.29802
• SlogP: -1.275
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264267
• Sterimol/B1: 2.38346
• Sterimol/B2: 2.38421
• Sterimol/B3: 3.45491
• Sterimol/B4: 4.1437
• Sterimol/L: 9.79115

Surface and Volume Properties

• Accessible surface: 297.771
• Positive charged surface: 185.591
• Negative charged surface: 112.181
• Volume: 122.125
• Hydrophobic surface: 144.707
• Hydrophilic surface: 153.064

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