NCID-ZINC04880144

MMsINC code: MMs02412084

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(NO)=N
• InChI: InChI=1/C12H15N5O6/c13-9(16-22)4-1-17(10-6(4)11(21)15-3-14-10)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-20,22H,2H2,(H2,13,16)(H,14,15,21)/t5-,7+,8+,12+/m0/s1

Potential Energy
Epot(MMFF94)=118.739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.281 g/mol
• logS: -0.55708
• SlogP: -2.09753
• Reactive groups: 0

Topological Properties

• Globularity: 0.103636
• Sterimol/B1: 2.97337
• Sterimol/B2: 3.21875
• Sterimol/B3: 3.64198
• Sterimol/B4: 7.85238
• Sterimol/L: 12.3522

Surface and Volume Properties

• Accessible surface: 518.707
• Positive charged surface: 352.279
• Negative charged surface: 166.428
• Volume: 266
• Hydrophobic surface: 126.833
• Hydrophilic surface: 391.874

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0