PUBCHEM-ZINC05413464

MMsINC code: MMs03261346

• Type: Ionized
• Formula: C₆H₁₄N₅+
• SMILES: [NH2+]=C(NC(=N)N1CCCC1)N
• InChI: InChI=1/C6H13N5/c7-5(8)10-6(9)11-3-1-2-4-11/h1-4H2,(H5,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-104.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.213 g/mol
• logS: -0.76237
• SlogP: -2.31963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659645
• Sterimol/B1: 2.34919
• Sterimol/B2: 2.82434
• Sterimol/B3: 2.93723
• Sterimol/B4: 4.83027
• Sterimol/L: 11.446

Surface and Volume Properties

• Accessible surface: 362.625
• Positive charged surface: 303.649
• Negative charged surface: 58.9763
• Volume: 157.875
• Hydrophobic surface: 168.722
• Hydrophilic surface: 193.903

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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