ASINEX-ZINC04384412

MMsINC code: MMs00329118

• Type: Tautomer
• Formula: C₇H₁₁ClN₂+2
• SMILES: Clc1cc(ccc1)C[NH2+][NH3+]
• InChI: InChI=1/C7H11ClN2/c8-7-3-1-2-6(4-7)5-10-9/h1-4H,5,10H2,9H3/q+2

Potential Energy
Epot(MMFF94)=94.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.632 g/mol
• logS: -1.71524
• SlogP: -0.1733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739305
• Sterimol/B1: 2.38652
• Sterimol/B2: 2.43787
• Sterimol/B3: 2.901
• Sterimol/B4: 5.92155
• Sterimol/L: 10.8186

Surface and Volume Properties

• Accessible surface: 355.775
• Positive charged surface: 221.662
• Negative charged surface: 134.113
• Volume: 154
• Hydrophobic surface: 237.798
• Hydrophilic surface: 117.977

Pharmacophoric Properties

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