NCID-ZINC01628846

MMsINC code: MMs02274533

• Type: Neutral
• Formula: C₅H₁₁N₄+
• SMILES: [NH2+]=C(NC(C)C)NC#N
• InChI: InChI=1/C5H10N4/c1-4(2)9-5(7)8-3-6/h4H,1-2H3,(H3,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-66.3817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.171 g/mol
• logS: -0.86845
• SlogP: -1.82982
• Reactive groups: 0

Topological Properties

• Globularity: 0.111462
• Sterimol/B1: 2.68131
• Sterimol/B2: 3.04432
• Sterimol/B3: 3.31264
• Sterimol/B4: 3.50593
• Sterimol/L: 11.4251

Surface and Volume Properties

• Accessible surface: 330.845
• Positive charged surface: 235.112
• Negative charged surface: 95.7329
• Volume: 136
• Hydrophobic surface: 118.113
• Hydrophilic surface: 212.732

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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