ENAMINE-ZINC01747983

MMsINC code: MMs01243896

• Type: Tautomer
• Formula: C₅H₃ClN₄
• SMILES: Clc1nc2[nH]cnc2cn1
• InChI: InChI=1/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)

Potential Energy
Epot(MMFF94)=24.7452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.56 g/mol
• logS: -2.80797
• SlogP: 1.0063
• Reactive groups: 1

Topological Properties

• Globularity: 2.29649e-07
• Sterimol/B1: 2.09733
• Sterimol/B2: 2.09803
• Sterimol/B3: 2.56335
• Sterimol/B4: 5.0047
• Sterimol/L: 10.4458

Surface and Volume Properties

• Accessible surface: 295.295
• Positive charged surface: 174.688
• Negative charged surface: 120.606
• Volume: 123
• Hydrophobic surface: 200.556
• Hydrophilic surface: 94.739

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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