ENAMINE-ZINC02569851

MMsINC code: MMs01251978

• Type: Neutral
• Formula: C₅H₇ClN₂
• SMILES: ClCCn1ccnc1
• InChI: InChI=1/C5H7ClN2/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3H2

Potential Energy
Epot(MMFF94)=6.36777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.578 g/mol
• logS: -0.64839
• SlogP: 1.3883
• Reactive groups: 1

Topological Properties

• Globularity: 0.135998
• Sterimol/B1: 2.52737
• Sterimol/B2: 2.9907
• Sterimol/B3: 3.10597
• Sterimol/B4: 4.07528
• Sterimol/L: 10.5229

Surface and Volume Properties

• Accessible surface: 302.235
• Positive charged surface: 191.735
• Negative charged surface: 110.5
• Volume: 121.75
• Hydrophobic surface: 191.735
• Hydrophilic surface: 110.5

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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