NCID-ZINC05386164

MMsINC code: MMs02457588

• Type: Neutral
• Formula: C₁₉H₁₈N₈O₇
• SMILES: O=C1NC(=Nc2ncc(nc12)CN(N=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C19H18N8O7/c20-19-24-15-14(17(31)25-19)22-10(7-21-15)8-27(26-34)11-3-1-9(2-4-11)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,7,12H,5-6,8H2,(H,23,30)(H,28,29)(H,32,33)(H3,20,21,24,25,31)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=88.1749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.402 g/mol
• logS: -2.45869
• SlogP: 0.1684
• Reactive groups: 0

Topological Properties

• Globularity: 0.112416
• Sterimol/B1: 2.41208
• Sterimol/B2: 3.78171
• Sterimol/B3: 7.34051
• Sterimol/B4: 8.52724
• Sterimol/L: 17.3604

Surface and Volume Properties

• Accessible surface: 711.28
• Positive charged surface: 419.27
• Negative charged surface: 292.01
• Volume: 386.875
• Hydrophobic surface: 282.389
• Hydrophilic surface: 428.891

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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