NCID-ZINC05462296

MMsINC code: MMs02464193

• Type: Neutral
• Formula: C₈H₁₃N₄O₈P
• SMILES: P(OCC1OC(C(O)C1O)c1nc([nH]n1)C(=O)N)(O)(O)=O
• InChI: InChI=1/C8H13N4O8P/c9-6(15)8-10-7(11-12-8)5-4(14)3(13)2(20-5)1-19-21(16,17)18/h2-5,13-14H,1H2,(H2,9,15)(H,10,11,12)(H2,16,17,18)/t2-,3-,4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=2.4148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.186 g/mol
• logS: 0.65586
• SlogP: -3.8001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792383
• Sterimol/B1: 2.99514
• Sterimol/B2: 4.14686
• Sterimol/B3: 5.09699
• Sterimol/B4: 5.13522
• Sterimol/L: 15.5991

Surface and Volume Properties

• Accessible surface: 519.46
• Positive charged surface: 324.83
• Negative charged surface: 194.63
• Volume: 237.75
• Hydrophobic surface: 102.008
• Hydrophilic surface: 417.452

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0