NCID-ZINC01728942

MMsINC code: MMs02352163

• Type: Neutral
• Formula: C₅H₇ClN₄
• SMILES: Clc1cc(nc(N)c1N)N
• InChI: InChI=1/C5H7ClN4/c6-2-1-3(7)10-5(9)4(2)8/h1H,8H2,(H4,7,9,10)

Potential Energy
Epot(MMFF94)=26.7732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.592 g/mol
• logS: -0.64619
• SlogP: 0.4816
• Reactive groups: 0

Topological Properties

• Globularity: 3.15414e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09736
• Sterimol/B3: 4.07205
• Sterimol/B4: 5.2367
• Sterimol/L: 9.31862

Surface and Volume Properties

• Accessible surface: 313.908
• Positive charged surface: 189.095
• Negative charged surface: 124.812
• Volume: 132.25
• Hydrophobic surface: 109.875
• Hydrophilic surface: 204.033

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 1
• 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