NCID-ZINC04430278

MMsINC code: MMs02388161

• Type: Neutral
• Formula: C₅H₄ClN₄+
• SMILES: Clc1[nH+]c2ncncc2[nH]1
• InChI: InChI=1/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-5.4436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.568 g/mol
• logS: -2.78358
• SlogP: 0.4254
• Reactive groups: 0

Topological Properties

• Globularity: 7.9591e-09
• Sterimol/B1: 2.09705
• Sterimol/B2: 2.09717
• Sterimol/B3: 2.56553
• Sterimol/B4: 4.83157
• Sterimol/L: 10.5574

Surface and Volume Properties

• Accessible surface: 300.516
• Positive charged surface: 185.513
• Negative charged surface: 115.004
• Volume: 125.5
• Hydrophobic surface: 116.412
• Hydrophilic surface: 184.104

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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