NCID-ZINC05086502

MMsINC code: MMs02439470

• Type: Neutral
• Formula: C₂₀H₂₁N₉O₇
• SMILES: OC(=O)C(NC(=O)c1cc([N+](=O)[O-])c(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C20H21N9O7/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)12-4-2-9(6-13(12)29(35)36)18(32)25-11(19(33)34)3-5-14(30)31/h2,4,6-7,11H,3,5,8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=161.046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.444 g/mol
• logS: -4.03872
• SlogP: 0.443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617482
• Sterimol/B1: 2.06449
• Sterimol/B2: 4.65169
• Sterimol/B3: 6.83953
• Sterimol/B4: 6.88873
• Sterimol/L: 21.4761

Surface and Volume Properties

• Accessible surface: 754.464
• Positive charged surface: 474.284
• Negative charged surface: 280.18
• Volume: 417.625
• Hydrophobic surface: 253.776
• Hydrophilic surface: 500.688

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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