APOLLO-ZINC01494936

MMsINC code: MMs00049264

• Type: Neutral
• Formula: C₄H₅ClN₂
• SMILES: ClCc1[nH]ccn1
• InChI: InChI=1/C4H5ClN2/c5-3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=9.17947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.551 g/mol
• logS: -0.55976
• SlogP: 1.4149
• Reactive groups: 1

Topological Properties

• Globularity: 0.0835658
• Sterimol/B1: 2.2257
• Sterimol/B2: 2.67427
• Sterimol/B3: 3.51054
• Sterimol/B4: 3.52486
• Sterimol/L: 8.69956

Surface and Volume Properties

• Accessible surface: 276.258
• Positive charged surface: 157.449
• Negative charged surface: 118.809
• Volume: 102.125
• Hydrophobic surface: 123.676
• Hydrophilic surface: 152.582

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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