NCID-ZINC01656269

MMsINC code: MMs02294772

• Type: Neutral
• Formula: C₉H₁₅N₃
• SMILES: n1ccccc1NCCN(C)C
• InChI: InChI=1/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)

Potential Energy
Epot(MMFF94)=32.7641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.24 g/mol
• logS: -0.13235
• SlogP: 1.0551
• Reactive groups: 0

Topological Properties

• Globularity: 0.0401143
• Sterimol/B1: 2.27996
• Sterimol/B2: 2.74279
• Sterimol/B3: 3.56899
• Sterimol/B4: 4.19684
• Sterimol/L: 13.5207

Surface and Volume Properties

• Accessible surface: 398.461
• Positive charged surface: 327.45
• Negative charged surface: 71.0117
• Volume: 181.5
• Hydrophobic surface: 348.354
• Hydrophilic surface: 50.107

Pharmacophoric Properties

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