OAKWOOD-ZINC02381628

MMsINC code: MMs02543494

• Type: Neutral
• Formula: C₇H₆ClN₄+
• SMILES: Clc1ncnc(-n2cc[nH+]c2)c1
• InChI: InChI=1/C7H5ClN4/c8-6-3-7(11-4-10-6)12-2-1-9-5-12/h1-5H/p+1

Potential Energy
Epot(MMFF94)=-6.25942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.606 g/mol
• logS: -1.94225
• SlogP: 0.7348
• Reactive groups: 0

Topological Properties

• Globularity: 1.24386e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09789
• Sterimol/B3: 3.21778
• Sterimol/B4: 4.88827
• Sterimol/L: 11.2593

Surface and Volume Properties

• Accessible surface: 352.741
• Positive charged surface: 239.127
• Negative charged surface: 113.614
• Volume: 158.625
• Hydrophobic surface: 171.213
• Hydrophilic surface: 181.528

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