ACROSORGANICS-ZINC02585531

MMsINC code: MMs00014910

• Type: Neutral
• Formula: C₆H₉N₃
• SMILES: n1cc(N)cc(C)c1N
• InChI: InChI=1/C6H9N3/c1-4-2-5(7)3-9-6(4)8/h2-3H,7H2,1H3,(H2,8,9)

Potential Energy
Epot(MMFF94)=31.5401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.159 g/mol
• logS: -0.04023
• SlogP: 0.55442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0194731
• Sterimol/B1: 2.10015
• Sterimol/B2: 2.402
• Sterimol/B3: 2.51196
• Sterimol/B4: 5.0849
• Sterimol/L: 9.28277

Surface and Volume Properties

• Accessible surface: 301.056
• Positive charged surface: 223.172
• Negative charged surface: 77.8845
• Volume: 124.625
• Hydrophobic surface: 159.354
• Hydrophilic surface: 141.702

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