NCID-ZINC01607293

MMsINC code: MMs02259109

• Type: Ionized
• Formula: C₄H₅N₂O₂-
• SMILES: O=C([O-])C(N)CC#N
• InChI: InChI=1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=25.3995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.096 g/mol
• logS: 0.20252
• SlogP: -2.02272
• Reactive groups: 0

Topological Properties

• Globularity: 0.233171
• Sterimol/B1: 2.56836
• Sterimol/B2: 3.19613
• Sterimol/B3: 3.32826
• Sterimol/B4: 3.99265
• Sterimol/L: 9.21585

Surface and Volume Properties

• Accessible surface: 274.244
• Positive charged surface: 143.877
• Negative charged surface: 130.366
• Volume: 101.125
• Hydrophobic surface: 56.2422
• Hydrophilic surface: 218.0018

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1