NCID-ZINC04990705

MMsINC code: MMs02424730

• Type: Neutral
• Formula: C₆H₁₁BrN₂+2
• SMILES: BrC1([NH2+]C=CC=C1C)[NH3+]
• InChI: InChI=1/C6H9BrN2/c1-5-3-2-4-9-6(5,7)8/h2-4,9H,8H2,1H3/p+2/t6-/m1/s1

Potential Energy
Epot(MMFF94)=-13.598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.072 g/mol
• logS: -1.14969
• SlogP: -0.2661
• Reactive groups: 0

Topological Properties

• Globularity: 0.171471
• Sterimol/B1: 2.61239
• Sterimol/B2: 2.97508
• Sterimol/B3: 4.38853
• Sterimol/B4: 5.12006
• Sterimol/L: 8.70501

Surface and Volume Properties

• Accessible surface: 327.005
• Positive charged surface: 203.058
• Negative charged surface: 123.948
• Volume: 153.375
• Hydrophobic surface: 158.917
• Hydrophilic surface: 168.088

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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