NCID-ZINC05121302

MMsINC code: MMs02443524

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c/2c1N=CN\C\2=N/O)C(NO)=N
• InChI: InChI=1/C12H16N6O6/c13-9(16-22)4-1-18(11-6(4)10(17-23)14-3-15-11)12-8(21)7(20)5(2-19)24-12/h1,3,5,7-8,12,19-23H,2H2,(H2,13,16)(H,14,15,17)/t5-,7+,8+,12+/m0/s1

Potential Energy
Epot(MMFF94)=150.026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.296 g/mol
• logS: -0.3723
• SlogP: -2.10193
• Reactive groups: 0

Topological Properties

• Globularity: 0.087511
• Sterimol/B1: 3.03998
• Sterimol/B2: 3.0422
• Sterimol/B3: 3.52729
• Sterimol/B4: 7.83498
• Sterimol/L: 12.8786

Surface and Volume Properties

• Accessible surface: 526.915
• Positive charged surface: 368.116
• Negative charged surface: 158.799
• Volume: 276.875
• Hydrophobic surface: 125.543
• Hydrophilic surface: 401.372

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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