PUBCHEM-ZINC05116848

MMsINC code: MMs03204508

• Type: Neutral
• Formula: C₆H₉N₃
• SMILES: [nH]1cncc1\C=C\CN
• InChI: InChI=1/C6H9N3/c7-3-1-2-6-4-8-5-9-6/h1-2,4-5H,3,7H2,(H,8,9)/b2-1+

Potential Energy
Epot(MMFF94)=6.93006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.159 g/mol
• logS: -0.31276
• SlogP: 0.3816
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485335
• Sterimol/B1: 2.55926
• Sterimol/B2: 2.63858
• Sterimol/B3: 3.08161
• Sterimol/B4: 4.28312
• Sterimol/L: 10.9338

Surface and Volume Properties

• Accessible surface: 320.096
• Positive charged surface: 252.654
• Negative charged surface: 67.4424
• Volume: 128.5
• Hydrophobic surface: 193.193
• Hydrophilic surface: 126.903

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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