NCID-ZINC01628846

MMsINC code: MMs02274534

• Type: Tautomer
• Formula: C₅H₁₀N₄
• SMILES: N(C(C)C)C(NC#N)=N
• InChI: InChI=1/C5H10N4/c1-4(2)9-5(7)8-3-6/h4H,1-2H3,(H3,7,8,9)

Potential Energy
Epot(MMFF94)=-42.0009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.163 g/mol
• logS: -0.89284
• SlogP: -0.010146
• Reactive groups: 0

Topological Properties

• Globularity: 0.116616
• Sterimol/B1: 2.69224
• Sterimol/B2: 3.127
• Sterimol/B3: 3.20463
• Sterimol/B4: 3.50238
• Sterimol/L: 11.2988

Surface and Volume Properties

• Accessible surface: 320.383
• Positive charged surface: 212.613
• Negative charged surface: 107.77
• Volume: 132.5
• Hydrophobic surface: 115.367
• Hydrophilic surface: 205.016

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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