NCID-ZINC01745460

MMsINC code: MMs02360609

• Type: Neutral
• Formula: C₂₀H₁₇N₇O₇
• SMILES: O=C1N(Cc2nc3c(nc12)N=C(NC3=O)N)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H17N7O7/c21-20-25-15-14(17(31)26-20)22-11-7-27(18(32)13(11)24-15)9-3-1-8(2-4-9)16(30)23-10(19(33)34)5-6-12(28)29/h1-4,10H,5-7H2,(H,23,30)(H,28,29)(H,33,34)(H3,21,24,25,26,31)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=98.0284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.398 g/mol
• logS: -2.6003
• SlogP: -0.3592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264157
• Sterimol/B1: 2.36029
• Sterimol/B2: 2.62154
• Sterimol/B3: 4.67163
• Sterimol/B4: 7.7989
• Sterimol/L: 21.7267

Surface and Volume Properties

• Accessible surface: 712.917
• Positive charged surface: 419.719
• Negative charged surface: 293.199
• Volume: 382.625
• Hydrophobic surface: 227.618
• Hydrophilic surface: 485.299

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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