PUBCHEM-ZINC06691140

MMsINC code: MMs03838619

• Type: Ionized
• Formula: C₂H₈N₃+
• SMILES: [NH2+]=C(N)CN
• InChI: InChI=1/C2H7N3/c3-1-2(4)5/h1,3H2,(H3,4,5)/p+1

Potential Energy
Epot(MMFF94)=12.9265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 74.107 g/mol
• logS: 0.26317
• SlogP: -2.9386
• Reactive groups: 1

Topological Properties

• Globularity: 0.0994614
• Sterimol/B1: 2.13576
• Sterimol/B2: 2.36367
• Sterimol/B3: 2.36405
• Sterimol/B4: 4.21096
• Sterimol/L: 7.88232

Surface and Volume Properties

• Accessible surface: 240.151
• Positive charged surface: 203.739
• Negative charged surface: 36.4121
• Volume: 77.25
• Hydrophobic surface: 39.8663
• Hydrophilic surface: 200.2847

Pharmacophoric Properties

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