NCID-ZINC05462301

MMsINC code: MMs02464197

• 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)=-1.14963 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: 0.0884844
• Sterimol/B1: 3.31827
• Sterimol/B2: 3.90377
• Sterimol/B3: 4.23264
• Sterimol/B4: 5.18161
• Sterimol/L: 15.583

Surface and Volume Properties

• Accessible surface: 515.533
• Positive charged surface: 325.747
• Negative charged surface: 189.786
• Volume: 238.125
• Hydrophobic surface: 101.568
• Hydrophilic surface: 413.965

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