CHEMBLOCK-ZINC01532581

MMsINC code: MMs00528402

• Type: Neutral
• Formula: C₉H₁₄N₃O₇P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(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)=-52.1501 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: 0.0543568
• Sterimol/B1: 2.55027
• Sterimol/B2: 2.92567
• Sterimol/B3: 3.38831
• Sterimol/B4: 7.34531
• Sterimol/L: 15.0283

Surface and Volume Properties

• Accessible surface: 496.724
• Positive charged surface: 302.047
• Negative charged surface: 194.678
• Volume: 239.25
• Hydrophobic surface: 164.019
• Hydrophilic surface: 332.705

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