NCID-ZINC04771953

MMsINC code: MMs02402923

• Type: Neutral
• Formula: C₄H₆ClN₂+
• SMILES: Clc1[nH+]c(c[nH]1)C
• InChI: InChI=1/C4H5ClN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)/p+1

Potential Energy
Epot(MMFF94)=-0.509736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.559 g/mol
• logS: -1.61413
• SlogP: 0.79062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0386694
• Sterimol/B1: 2.37615
• Sterimol/B2: 2.37662
• Sterimol/B3: 3.45976
• Sterimol/B4: 3.84557
• Sterimol/L: 9.03743

Surface and Volume Properties

• Accessible surface: 278.039
• Positive charged surface: 175.23
• Negative charged surface: 102.809
• Volume: 106
• Hydrophobic surface: 186.312
• Hydrophilic surface: 91.727

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