NCID-ZINC04521349

MMsINC code: MMs02388946

• Type: Neutral
• Formula: C₉H₁₂N₃O₇P
• SMILES: P1(OC2C(O1)C(OC2CO)N1C=CC(=NC1=O)N)(O)=O
• InChI: InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=3.09315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.183 g/mol
• logS: -0.55655
• SlogP: -2.1757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780706
• Sterimol/B1: 3.07663
• Sterimol/B2: 3.52023
• Sterimol/B3: 4.85615
• Sterimol/B4: 5.50652
• Sterimol/L: 13.0326

Surface and Volume Properties

• Accessible surface: 459.965
• Positive charged surface: 272.034
• Negative charged surface: 187.931
• Volume: 225
• Hydrophobic surface: 145.578
• Hydrophilic surface: 314.387

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1