NCID-ZINC05811821

MMsINC code: MMs02501084

• Type: Neutral
• Formula: C₉H₁₄N₃O₉P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(OC1O)O)(O)(O)=O
• InChI: InChI=1/C9H14N3O9P/c10-5-1-2-12(9(15)11-5)6-8(14)21-7(13)4(20-6)3-19-22(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-3.19082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.197 g/mol
• logS: 0.23591
• SlogP: -3.2897
• Reactive groups: 0

Topological Properties

• Globularity: 0.11501
• Sterimol/B1: 3.50299
• Sterimol/B2: 3.92383
• Sterimol/B3: 4.56108
• Sterimol/B4: 6.55099
• Sterimol/L: 13.0535

Surface and Volume Properties

• Accessible surface: 504.488
• Positive charged surface: 314.248
• Negative charged surface: 190.24
• Volume: 250.625
• Hydrophobic surface: 141.848
• Hydrophilic surface: 362.64

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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