NCID-ZINC01652056

MMsINC code: MMs02291340

• Type: Ionized
• Formula: C₃H₁₀N₃O+
• SMILES: OCCNC(=[NH2+])N
• InChI: InChI=1/C3H9N3O/c4-3(5)6-1-2-7/h7H,1-2H2,(H4,4,5,6)/p+1

Potential Energy
Epot(MMFF94)=-57.9205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.133 g/mol
• logS: 0.31585
• SlogP: -3.3579
• Reactive groups: 0

Topological Properties

• Globularity: 0.0881611
• Sterimol/B1: 2.38309
• Sterimol/B2: 2.636
• Sterimol/B3: 3.09319
• Sterimol/B4: 3.96492
• Sterimol/L: 9.2431

Surface and Volume Properties

• Accessible surface: 285.06
• Positive charged surface: 239.722
• Negative charged surface: 45.3377
• Volume: 103.875
• Hydrophobic surface: 92.1544
• Hydrophilic surface: 192.9056

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