APOLLO-ZINC01494936

MMsINC code: MMs00049265

• Type: Tautomer
• Formula: C₄H₆ClN₂+
• SMILES: ClCc1[nH+]cc[nH]1
• InChI: InChI=1/C4H5ClN2/c5-3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)/p+1

Potential Energy
Epot(MMFF94)=19.7662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.559 g/mol
• logS: -0.53537
• SlogP: 0.834
• Reactive groups: 1

Topological Properties

• Globularity: 0.0811247
• Sterimol/B1: 2.2362
• Sterimol/B2: 2.65755
• Sterimol/B3: 3.4751
• Sterimol/B4: 4.03053
• Sterimol/L: 8.62387

Surface and Volume Properties

• Accessible surface: 280.511
• Positive charged surface: 203.214
• Negative charged surface: 77.2966
• Volume: 105.625
• Hydrophobic surface: 81.2771
• Hydrophilic surface: 199.2339

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