NCID-ZINC01677576

MMsINC code: MMs02312564

• Type: Neutral
• Formula: C₇H₁₁ClN₃+
• SMILES: Clc1nc(ccn1)C[NH+](C)C
• InChI: InChI=1/C7H10ClN3/c1-11(2)5-6-3-4-9-7(8)10-6/h3-4H,5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=19.5363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.639 g/mol
• logS: -1.62375
• SlogP: 0.0409
• Reactive groups: 1

Topological Properties

• Globularity: 0.113722
• Sterimol/B1: 2.2277
• Sterimol/B2: 3.35683
• Sterimol/B3: 3.7858
• Sterimol/B4: 5.12866
• Sterimol/L: 10.4796

Surface and Volume Properties

• Accessible surface: 367.717
• Positive charged surface: 257.044
• Negative charged surface: 110.672
• Volume: 165
• Hydrophobic surface: 277.029
• Hydrophilic surface: 90.688

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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