NCID-ZINC01587072

MMsINC code: MMs02243008

• Type: Neutral
• Formula: C₁₉H₂₃N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N2CCN(CC2)c2c(nc(nc2N)N)C)cc1)C(O)=O
• InChI: InChI=1/C19H23N7O5/c1-10-14(15(20)24-19(21)22-10)26-8-6-25(7-9-26)12-4-2-11(3-5-12)16(27)23-13(17(28)29)18(30)31/h2-5,13H,6-9H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H4,20,21,22,24)

Potential Energy
Epot(MMFF94)=207.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.437 g/mol
• logS: -2.8917
• SlogP: -0.45638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370157
• Sterimol/B1: 2.36484
• Sterimol/B2: 2.56783
• Sterimol/B3: 4.33833
• Sterimol/B4: 6.63005
• Sterimol/L: 21.5676

Surface and Volume Properties

• Accessible surface: 680.565
• Positive charged surface: 452.76
• Negative charged surface: 227.805
• Volume: 377.25
• Hydrophobic surface: 293.891
• Hydrophilic surface: 386.674

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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