NCID-ZINC04654271

MMsINC code: MMs02392485

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₇
• SMILES: O=C1NC(=NC=2NCC3N(C1=2)C(=O)N(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=83.1124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.43 g/mol
• logS: -2.94591
• SlogP: -1.4382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382765
• Sterimol/B1: 2.55155
• Sterimol/B2: 3.49583
• Sterimol/B3: 4.73799
• Sterimol/B4: 6.47953
• Sterimol/L: 21.3089

Surface and Volume Properties

• Accessible surface: 717.612
• Positive charged surface: 478.425
• Negative charged surface: 239.188
• Volume: 393
• Hydrophobic surface: 277.424
• Hydrophilic surface: 440.188

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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