ACROSORGANICS-ZINC00160787

MMsINC code: MMs00005951

• Type: Neutral
• Formula: C₆H₆N₂O₂
• SMILES: OC(=O)\C=C\c1nc[nH]c1
• InChI: InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

Potential Energy
Epot(MMFF94)=-1.1893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.126 g/mol
• logS: -0.61724
• SlogP: 0.5075
• Reactive groups: 0

Topological Properties

• Globularity: 1.35378e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0984
• Sterimol/B3: 2.56516
• Sterimol/B4: 4.45054
• Sterimol/L: 11.3475

Surface and Volume Properties

• Accessible surface: 316.796
• Positive charged surface: 195.761
• Negative charged surface: 121.036
• Volume: 126.25
• Hydrophobic surface: 147.176
• Hydrophilic surface: 169.62

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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