NCID-ZINC01756188

MMsINC code: MMs02364723

• Type: Neutral
• Formula: C₃H₄ClN₂+
• SMILES: Clc1[nH]c[nH+]c1
• InChI: InChI=1/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=6.68316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.532 g/mol
• logS: -1.01026
• SlogP: 0.4822
• Reactive groups: 0

Topological Properties

• Globularity: 1.45859e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09715
• Sterimol/B3: 2.54354
• Sterimol/B4: 4.47322
• Sterimol/L: 8.24081

Surface and Volume Properties

• Accessible surface: 248.891
• Positive charged surface: 168.95
• Negative charged surface: 79.9408
• Volume: 89.375
• Hydrophobic surface: 118.997
• Hydrophilic surface: 129.894

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