PUBCHEM-ZINC00898994

MMsINC code: MMs02741946

• Type: Ionized
• Formula: C₅H₈N₃+
• SMILES: [NH2+]=C(N)c1cc[nH]c1
• InChI: InChI=1/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=-5.05352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.14 g/mol
• logS: -0.25659
• SlogP: -1.5209
• Reactive groups: 0

Topological Properties

• Globularity: 0.0398454
• Sterimol/B1: 2.097
• Sterimol/B2: 2.48692
• Sterimol/B3: 2.687
• Sterimol/B4: 4.69018
• Sterimol/L: 8.94399

Surface and Volume Properties

• Accessible surface: 288.018
• Positive charged surface: 196.625
• Negative charged surface: 91.393
• Volume: 112.625
• Hydrophobic surface: 83.8028
• Hydrophilic surface: 204.2152

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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