ACROSORGANICS-ZINC00152282

MMsINC code: MMs00004571

• Type: Neutral
• Formula: C₇H₆ClN₂+
• SMILES: Clc1[nH+]c2c([nH]1)cccc2
• InChI: InChI=1/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=5.96719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.592 g/mol
• logS: -3.11622
• SlogP: 1.6354
• Reactive groups: 0

Topological Properties

• Globularity: 1.63649e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09775
• Sterimol/B3: 3.31058
• Sterimol/B4: 4.72149
• Sterimol/L: 10.654

Surface and Volume Properties

• Accessible surface: 318.487
• Positive charged surface: 161.83
• Negative charged surface: 156.658
• Volume: 138.875
• Hydrophobic surface: 233.237
• Hydrophilic surface: 85.25

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