NCID-ZINC05103417

MMsINC code: MMs02439815

• Type: Neutral
• Formula: C₇H₅N₂O₂+
• SMILES: OC(=O)c1ccccc1[N+]#N
• InChI: InChI=1/C7H4N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4H/p+1

Potential Energy
Epot(MMFF94)=17.1294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.129 g/mol
• logS: -1.3949
• SlogP: 1.86938
• Reactive groups: 0

Topological Properties

• Globularity: 1.89149e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09876
• Sterimol/B3: 2.43843
• Sterimol/B4: 6.52407
• Sterimol/L: 9.80108

Surface and Volume Properties

• Accessible surface: 313.264
• Positive charged surface: 145.268
• Negative charged surface: 167.996
• Volume: 131.5
• Hydrophobic surface: 167.689
• Hydrophilic surface: 145.575

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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