NCID-ZINC01755542

MMsINC code: MMs02364394

• Type: Neutral
• Formula: C₉H₈ClN₂+
• SMILES: Clc1cc(-n2cc[nH+]c2)ccc1
• InChI: InChI=1/C9H7ClN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H/p+1

Potential Energy
Epot(MMFF94)=32.8992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.63 g/mol
• logS: -2.41687
• SlogP: 1.9448
• Reactive groups: 0

Topological Properties

• Globularity: 5.14241e-06
• Sterimol/B1: 2.09988
• Sterimol/B2: 2.10352
• Sterimol/B3: 2.44536
• Sterimol/B4: 5.90868
• Sterimol/L: 11.3889

Surface and Volume Properties

• Accessible surface: 363.3
• Positive charged surface: 228.902
• Negative charged surface: 134.399
• Volume: 168.75
• Hydrophobic surface: 250.339
• Hydrophilic surface: 112.961

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