ASINEX-ZINC00103516

MMsINC code: MMs00075512

• Type: Neutral
• Formula: C₆H₇N₃O₂
• SMILES: OC(=O)c1cccnc1NN
• InChI: InChI=1/C6H7N3O2/c7-9-5-4(6(10)11)2-1-3-8-5/h1-3H,7H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=45.246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.141 g/mol
• logS: -0.10821
• SlogP: 0.0654
• Reactive groups: 0

Topological Properties

• Globularity: 0.00543754
• Sterimol/B1: 2.12109
• Sterimol/B2: 2.22647
• Sterimol/B3: 3.20897
• Sterimol/B4: 6.51553
• Sterimol/L: 9.31785

Surface and Volume Properties

• Accessible surface: 320.718
• Positive charged surface: 217.141
• Negative charged surface: 103.577
• Volume: 132.375
• Hydrophobic surface: 128.307
• Hydrophilic surface: 192.411

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