ALFAAESAR-ZINC00242240

MMsINC code: MMs00020714

• Type: Tautomer
• Formula: C₇H₅FN₄
• SMILES: Fc1ccc(cc1)-c1[nH]nnn1
• InChI: InChI=1/C7H5FN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)

Potential Energy
Epot(MMFF94)=28.1956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.143 g/mol
• logS: -2.3161
• SlogP: 1.0058
• Reactive groups: 0

Topological Properties

• Globularity: 9.94197e-07
• Sterimol/B1: 2.09712
• Sterimol/B2: 2.09989
• Sterimol/B3: 2.45732
• Sterimol/B4: 4.95466
• Sterimol/L: 11.1796

Surface and Volume Properties

• Accessible surface: 315.031
• Positive charged surface: 125.041
• Negative charged surface: 156.428
• Volume: 138.875
• Hydrophobic surface: 237.571
• Hydrophilic surface: 77.46

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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