NCID-ZINC04880146

MMsINC code: MMs02412086

• 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)=99.1416 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: 0.0910569
• Sterimol/B1: 2.99254
• Sterimol/B2: 3.20329
• Sterimol/B3: 4.13117
• Sterimol/B4: 7.72141
• Sterimol/L: 13.4435

Surface and Volume Properties

• Accessible surface: 526.276
• Positive charged surface: 364.234
• Negative charged surface: 162.042
• Volume: 266.625
• Hydrophobic surface: 139.174
• Hydrophilic surface: 387.102

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