NCID-ZINC05544998

MMsINC code: MMs02473504

• Type: Neutral
• Formula: C₆H₅ClN₃+
• SMILES: Clc1nccc2[nH+]c[nH]c12
• InChI: InChI=1/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=23.1249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.58 g/mol
• logS: -1.5676
• SlogP: 1.0304
• Reactive groups: 0

Topological Properties

• Globularity: 1.41094e-08
• Sterimol/B1: 2.09708
• Sterimol/B2: 2.09735
• Sterimol/B3: 2.55519
• Sterimol/B4: 6.55498
• Sterimol/L: 9.5816

Surface and Volume Properties

• Accessible surface: 307.784
• Positive charged surface: 199.157
• Negative charged surface: 108.627
• Volume: 130.875
• Hydrophobic surface: 178.906
• Hydrophilic surface: 128.878

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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