PUBCHEM-ZINC06523755

MMsINC code: MMs03781811

• Type: Neutral
• Formula: C₆H₉N₃O
• SMILES: O=C(N)c1n(cc(N)c1)C
• InChI: InChI=1/C6H9N3O/c1-9-3-4(7)2-5(9)6(8)10/h2-3H,7H2,1H3,(H2,8,10)

Potential Energy
Epot(MMFF94)=-5.05644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.158 g/mol
• logS: 0.15197
• SlogP: 0.0654
• Reactive groups: 0

Topological Properties

• Globularity: 0.0211571
• Sterimol/B1: 2.09054
• Sterimol/B2: 2.21579
• Sterimol/B3: 2.50395
• Sterimol/B4: 6.12348
• Sterimol/L: 9.70907

Surface and Volume Properties

• Accessible surface: 317.244
• Positive charged surface: 229.197
• Negative charged surface: 88.0468
• Volume: 131.75
• Hydrophobic surface: 129.275
• Hydrophilic surface: 187.969

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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