ENAMINE-ZINC02170325

MMsINC code: MMs01248346

• Type: Tautomer
• Formula: C₈H₉ClFN
• SMILES: Clc1cccc(F)c1CNC
• InChI: InChI=1/C8H9ClFN/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4,11H,5H2,1H3

Potential Energy
Epot(MMFF94)=18.0049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.618 g/mol
• logS: -2.15465
• SlogP: 2.4649
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654632
• Sterimol/B1: 2.43041
• Sterimol/B2: 3.07883
• Sterimol/B3: 3.8174
• Sterimol/B4: 4.78574
• Sterimol/L: 10.9599

Surface and Volume Properties

• Accessible surface: 348.697
• Positive charged surface: 199.846
• Negative charged surface: 148.85
• Volume: 157.75
• Hydrophobic surface: 323.673
• Hydrophilic surface: 25.024

Pharmacophoric Properties

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