PUBCHEM-ZINC05665879

MMsINC code: MMs03340072

• Type: Tautomer
• Formula: C₁₆H₂₂N₅O₃+
• SMILES: O=C1N(CC=C)C(=O)NC(=O)C1/C(=N\CCC[n+]1cc[nH]c1)/CC
• InChI: InChI=1/C16H21N5O3/c1-3-8-21-15(23)13(14(22)19-16(21)24)12(4-2)18-6-5-9-20-10-7-17-11-20/h3,7,10-11,13H,1,4-6,8-9H2,2H3,(H,19,22,24)/p+1/b18-12-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=21.0809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.384 g/mol
• logS: -1.77971
• SlogP: 0.6903
• Reactive groups: 0

Topological Properties

• Globularity: 0.109329
• Sterimol/B1: 2.46561
• Sterimol/B2: 3.0533
• Sterimol/B3: 5.52836
• Sterimol/B4: 8.38176
• Sterimol/L: 17.1958

Surface and Volume Properties

• Accessible surface: 601.275
• Positive charged surface: 450.212
• Negative charged surface: 151.063
• Volume: 319
• Hydrophobic surface: 298.827
• Hydrophilic surface: 302.448

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1