PUBCHEM-ZINC05424035

MMsINC code: MMs03265613

• Type: Neutral
• Formula: C₇H₁₃N₃
• SMILES: [nH]1cncc1C(CN)(C)C
• InChI: InChI=1/C7H13N3/c1-7(2,4-8)6-3-9-5-10-6/h3,5H,4,8H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=27.9461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.202 g/mol
• logS: -0.27195
• SlogP: 0.646
• Reactive groups: 0

Topological Properties

• Globularity: 0.232946
• Sterimol/B1: 2.36229
• Sterimol/B2: 2.36773
• Sterimol/B3: 4.87905
• Sterimol/B4: 4.92304
• Sterimol/L: 10.4667

Surface and Volume Properties

• Accessible surface: 330.062
• Positive charged surface: 263.468
• Negative charged surface: 66.5946
• Volume: 148
• Hydrophobic surface: 203.073
• Hydrophilic surface: 126.989

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