PUBCHEM-ZINC01532554

MMsINC code: MMs02813637

• Type: Neutral
• Formula: C₂₀H₂₃N₇O₆
• SMILES: O=C1NC(=NC=2NCC3N(C1=2)CN(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N7O6/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/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=133.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.447 g/mol
• logS: -2.64538
• SlogP: -1.6007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438133
• Sterimol/B1: 2.43556
• Sterimol/B2: 3.56747
• Sterimol/B3: 5.13895
• Sterimol/B4: 7.89004
• Sterimol/L: 19.87

Surface and Volume Properties

• Accessible surface: 715.042
• Positive charged surface: 479.419
• Negative charged surface: 235.623
• Volume: 391.25
• Hydrophobic surface: 284.67
• Hydrophilic surface: 430.372

Pharmacophoric Properties

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