NCID-ZINC05012706

MMsINC code: MMs02428115

• Type: Neutral
• Formula: C₉H₉NO₂
• SMILES: O=C(\C=C(/O)\C)c1cccnc1
• InChI: InChI=1/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-6,11H,1H3/b7-5-

Potential Energy
Epot(MMFF94)=43.5609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.176 g/mol
• logS: -0.61891
• SlogP: 1.7261
• Reactive groups: 1

Topological Properties

• Globularity: 0.0114112
• Sterimol/B1: 2.2766
• Sterimol/B2: 2.45478
• Sterimol/B3: 2.93057
• Sterimol/B4: 4.26755
• Sterimol/L: 12.3067

Surface and Volume Properties

• Accessible surface: 354.358
• Positive charged surface: 216.398
• Negative charged surface: 137.96
• Volume: 159.625
• Hydrophobic surface: 274.683
• Hydrophilic surface: 79.675

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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