PUBCHEM-ZINC06072392

MMsINC code: MMs03525229

• Type: Ionized
• Formula: C₁₆H₂₂N₇O₃+
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)c1n(cc(NC=O)c1)C
• InChI: InChI=1/C16H21N7O3/c1-22-7-10(20-9-24)5-13(22)16(26)21-11-6-12(23(2)8-11)15(25)19-4-3-14(17)18/h5-9H,3-4H2,1-2H3,(H3,17,18)(H,19,25)(H,20,24)(H,21,26)/p+1

Potential Energy
Epot(MMFF94)=-26.8547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.398 g/mol
• logS: -0.91652
• SlogP: -0.8612
• Reactive groups: 1

Topological Properties

• Globularity: 0.0136587
• Sterimol/B1: 2.18346
• Sterimol/B2: 2.46949
• Sterimol/B3: 3.38932
• Sterimol/B4: 8.91822
• Sterimol/L: 19.9436

Surface and Volume Properties

• Accessible surface: 640.648
• Positive charged surface: 487.29
• Negative charged surface: 153.358
• Volume: 335
• Hydrophobic surface: 336.127
• Hydrophilic surface: 304.521

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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