SIAL-ZINC02522525

MMsINC code: MMs03914361

• Type: Neutral
• Formula: C₉H₁₄N₃O₇P
• SMILES: P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(O)(O)=O
• InChI: InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1

Potential Energy
Epot(MMFF94)=-48.3561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.199 g/mol
• logS: -0.2643
• SlogP: -2.1921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531652
• Sterimol/B1: 3.1036
• Sterimol/B2: 3.79263
• Sterimol/B3: 4.67649
• Sterimol/B4: 4.9497
• Sterimol/L: 14.8982

Surface and Volume Properties

• Accessible surface: 487.204
• Positive charged surface: 296.435
• Negative charged surface: 190.769
• Volume: 238.625
• Hydrophobic surface: 159.908
• Hydrophilic surface: 327.296

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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