NCID-ZINC03870157

MMsINC code: MMs02381310

• Type: Neutral
• Formula: C₉H₁₄N₃O₉P
• SMILES: P(OCC1OC(n2cnc(C(O)=O)c2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5+,6-,8+/m0/s1

Potential Energy
Epot(MMFF94)=29.1075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.197 g/mol
• logS: 0.61026
• SlogP: -3.0827
• Reactive groups: 0

Topological Properties

• Globularity: 0.082133
• Sterimol/B1: 3.09536
• Sterimol/B2: 3.35278
• Sterimol/B3: 3.75274
• Sterimol/B4: 6.29714
• Sterimol/L: 14.644

Surface and Volume Properties

• Accessible surface: 511.812
• Positive charged surface: 324.833
• Negative charged surface: 186.979
• Volume: 252.25
• Hydrophobic surface: 119.084
• Hydrophilic surface: 392.728

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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