NCID-ZINC05385482

MMsINC code: MMs02457387

• Type: Neutral
• Formula: C₂₀H₂₂N₇O₆+
• SMILES: O=C1NC(=NC=2NCC3N(C1=2)C=[N+](C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=95.1747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.439 g/mol
• logS: -3.07135
• SlogP: -1.6923
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393291
• Sterimol/B1: 2.43756
• Sterimol/B2: 3.73828
• Sterimol/B3: 4.21222
• Sterimol/B4: 7.02212
• Sterimol/L: 20.9774

Surface and Volume Properties

• Accessible surface: 713.288
• Positive charged surface: 479.508
• Negative charged surface: 233.781
• Volume: 390
• Hydrophobic surface: 262.099
• Hydrophilic surface: 451.189

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0