NCID-ZINC01727126

MMsINC code: MMs02350750

• Type: Neutral
• Formula: C₅H₇ClN₃+
• SMILES: Clc1[nH+]ccc(N)c1N
• InChI: InChI=1/C5H6ClN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)/p+1

Potential Energy
Epot(MMFF94)=48.3933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.585 g/mol
• logS: -0.58966
• SlogP: 0.3185
• Reactive groups: 0

Topological Properties

• Globularity: 2.83352e-08
• Sterimol/B1: 2.0972
• Sterimol/B2: 2.09744
• Sterimol/B3: 2.5692
• Sterimol/B4: 6.48981
• Sterimol/L: 8.22779

Surface and Volume Properties

• Accessible surface: 297.584
• Positive charged surface: 192.76
• Negative charged surface: 104.825
• Volume: 126.875
• Hydrophobic surface: 140.472
• Hydrophilic surface: 157.112

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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