PUBCHEM-ZINC02507088

MMsINC code: MMs02890591

• Type: Ionized
• Formula: C₆H₁₁N₂+
• SMILES: [NH2+]1CCCCC1C#N
• InChI: InChI=1/C6H10N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-4H2/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=10.0715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.168 g/mol
• logS: -0.46461
• SlogP: -0.374116
• Reactive groups: 0

Topological Properties

• Globularity: 0.233501
• Sterimol/B1: 2.42752
• Sterimol/B2: 2.77505
• Sterimol/B3: 3.08089
• Sterimol/B4: 4.91974
• Sterimol/L: 9.87013

Surface and Volume Properties

• Accessible surface: 297.122
• Positive charged surface: 227.984
• Negative charged surface: 69.1387
• Volume: 124
• Hydrophobic surface: 180.902
• Hydrophilic surface: 116.22

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1