NCID-ZINC01737062

MMsINC code: MMs02358191

• Type: Neutral
• Formula: C₇H₆N₂O₂
• SMILES: OC(=O)\C=C\c1nccnc1
• InChI: InChI=1/C7H6N2O2/c10-7(11)2-1-6-5-8-3-4-9-6/h1-5H,(H,10,11)/b2-1+

Potential Energy
Epot(MMFF94)=32.1501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.137 g/mol
• logS: 0.50326
• SlogP: 0.5744
• Reactive groups: 0

Topological Properties

• Globularity: 1.1087e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09877
• Sterimol/B3: 3.5361
• Sterimol/B4: 4.07663
• Sterimol/L: 12.0961

Surface and Volume Properties

• Accessible surface: 327.452
• Positive charged surface: 221.84
• Negative charged surface: 105.612
• Volume: 137.125
• Hydrophobic surface: 194.012
• Hydrophilic surface: 133.44

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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