PUBCHEM-ZINC06505187

MMsINC code: MMs03774283

• Type: Neutral
• Formula: C₁₅H₁₇N₄O₆+
• SMILES: OC(=O)C1N=C(C=C(C1)\C=C\[n+]1cc([nH]c1)CC(N)C(O)=O)C(O)=O
• InChI: InChI=1/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p+1/b2-1+/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=114.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.323 g/mol
• logS: -0.97041
• SlogP: -0.96383
• Reactive groups: 0

Topological Properties

• Globularity: 0.019088
• Sterimol/B1: 2.40113
• Sterimol/B2: 3.6077
• Sterimol/B3: 4.83823
• Sterimol/B4: 5.86964
• Sterimol/L: 19.2423

Surface and Volume Properties

• Accessible surface: 596.08
• Positive charged surface: 394.997
• Negative charged surface: 201.083
• Volume: 303
• Hydrophobic surface: 174.851
• Hydrophilic surface: 421.229

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

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