NCID-ZINC01564398

MMsINC code: MMs02226046

• Type: Neutral
• Formula: C₄H₁₀N₅+
• SMILES: [NH2+]=C(NCCC#N)NN
• InChI: InChI=1/C4H9N5/c5-2-1-3-8-4(6)9-7/h1,3,7H2,(H3,6,8,9)/p+1

Potential Energy
Epot(MMFF94)=-6.64684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.159 g/mol
• logS: -0.12591
• SlogP: -2.93192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0325178
• Sterimol/B1: 2.32959
• Sterimol/B2: 2.50734
• Sterimol/B3: 3.12107
• Sterimol/B4: 3.29516
• Sterimol/L: 12.254

Surface and Volume Properties

• Accessible surface: 332.128
• Positive charged surface: 249.788
• Negative charged surface: 82.3407
• Volume: 130
• Hydrophobic surface: 75.1291
• Hydrophilic surface: 256.9989

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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