NCID-ZINC05648167

MMsINC code: MMs02482799

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₈
• SMILES: O1C(C(=O)NCCNC(=O)N(N=O)C)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C13H18N6O8/c1-18(17-26)12(24)15-4-3-14-10(23)9-7(21)8(22)11(27-9)19-5-2-6(20)16-13(19)25/h2,5,7-9,11,21-22H,3-4H2,1H3,(H,14,23)(H,15,24)(H,16,20,25)/t7-,8-,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=75.9851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.321 g/mol
• logS: -0.6939
• SlogP: -3.0624
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450815
• Sterimol/B1: 2.87136
• Sterimol/B2: 4.11539
• Sterimol/B3: 4.63019
• Sterimol/B4: 5.0116
• Sterimol/L: 19.0631

Surface and Volume Properties

• Accessible surface: 603.569
• Positive charged surface: 371.118
• Negative charged surface: 232.451
• Volume: 311
• Hydrophobic surface: 315.914
• Hydrophilic surface: 287.655

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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