NCID-ZINC05575158

MMsINC code: MMs02477329

• Type: Neutral
• Formula: C₁₉H₁₇N₇O₈
• SMILES: O=C1NC(=O)Nc2ncc(nc12)CN(N=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H17N7O8/c27-13(28)6-5-12(18(31)32)22-16(29)9-1-3-11(4-2-9)26(25-34)8-10-7-20-15-14(21-10)17(30)24-19(33)23-15/h1-4,7,12H,5-6,8H2,(H,22,29)(H,27,28)(H,31,32)(H2,20,23,24,30,33)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=84.1589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.386 g/mol
• logS: -2.25793
• SlogP: 0.7541
• Reactive groups: 0

Topological Properties

• Globularity: 0.117305
• Sterimol/B1: 2.53267
• Sterimol/B2: 3.43013
• Sterimol/B3: 7.31658
• Sterimol/B4: 8.51654
• Sterimol/L: 16.8297

Surface and Volume Properties

• Accessible surface: 699.956
• Positive charged surface: 395.169
• Negative charged surface: 304.786
• Volume: 381.875
• Hydrophobic surface: 282.754
• Hydrophilic surface: 417.202

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