PUBCHEM-ZINC01437802

MMsINC code: MMs02805624

• Type: Neutral
• Formula: C₉H₁₂N₂
• SMILES: NC(=N)c1cc(cc(c1)C)C
• InChI: InChI=1/C9H12N2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H3,10,11)

Potential Energy
Epot(MMFF94)=28.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.209 g/mol
• logS: -2.7856
• SlogP: 1.58751
• Reactive groups: 0

Topological Properties

• Globularity: 0.0291833
• Sterimol/B1: 2.07017
• Sterimol/B2: 2.51221
• Sterimol/B3: 2.51471
• Sterimol/B4: 7.20823
• Sterimol/L: 10.4046

Surface and Volume Properties

• Accessible surface: 353.957
• Positive charged surface: 217.921
• Negative charged surface: 136.036
• Volume: 160.5
• Hydrophobic surface: 241.308
• Hydrophilic surface: 112.649

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