NCID-ZINC04705964

MMsINC code: MMs02394617

• Type: Neutral
• Formula: C₈H₁₂N₃O₉P
• SMILES: P(OCC1OC(N2N=CC(=O)NC2=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5+,6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=2.90966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.17 g/mol
• logS: 0.3741
• SlogP: -3.9902
• Reactive groups: 0

Topological Properties

• Globularity: 0.151469
• Sterimol/B1: 2.55395
• Sterimol/B2: 3.36497
• Sterimol/B3: 5.66168
• Sterimol/B4: 6.43278
• Sterimol/L: 12.8847

Surface and Volume Properties

• Accessible surface: 491.27
• Positive charged surface: 303.872
• Negative charged surface: 187.398
• Volume: 235.125
• Hydrophobic surface: 98.5006
• Hydrophilic surface: 392.7694

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: 0