NCID-ZINC04900100

MMsINC code: MMs02414713

• Type: Neutral
• Formula: C₁₆H₁₆N₅O₉PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(Oc2ccc([N+](=O)[O-])cc2)(O)=O)C(O)C1O
• InChI: InChI=1/C16H16N5O9PS/c22-12-10(5-28-31(26,27)30-9-3-1-8(2-4-9)21(24)25)29-16(13(12)23)20-7-19-11-14(20)17-6-18-15(11)32/h1-4,6-7,10,12-13,16,22-23H,5H2,(H,26,27)(H,17,18,32)/t10-,12+,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=113.001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.37 g/mol
• logS: -4.49308
• SlogP: -0.2389
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430647
• Sterimol/B1: 3.21413
• Sterimol/B2: 3.94556
• Sterimol/B3: 4.7907
• Sterimol/B4: 6.85066
• Sterimol/L: 20.9172

Surface and Volume Properties

• Accessible surface: 706.887
• Positive charged surface: 374.83
• Negative charged surface: 332.057
• Volume: 372.5
• Hydrophobic surface: 301.171
• Hydrophilic surface: 405.716

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0