ACROSORGANICS-ZINC01845610

MMsINC code: MMs00012006

• Type: Neutral
• Formula: C₄H₆ClN₂+
• SMILES: Clc1n(c[nH+]c1)C
• InChI: InChI=1/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3/p+1

Potential Energy
Epot(MMFF94)=8.58543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.559 g/mol
• logS: -0.90427
• SlogP: 0.8518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428669
• Sterimol/B1: 2.38083
• Sterimol/B2: 2.38148
• Sterimol/B3: 3.56577
• Sterimol/B4: 4.84936
• Sterimol/L: 7.95371

Surface and Volume Properties

• Accessible surface: 277.602
• Positive charged surface: 208.964
• Negative charged surface: 68.6376
• Volume: 107
• Hydrophobic surface: 163.144
• Hydrophilic surface: 114.458

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