NCID-ZINC05758699

MMsINC code: MMs02494917

• Type: Neutral
• Formula: C₁₁H₁₈N₃O₈P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OC)(OC)=O
• InChI: InChI=1/C11H18N3O8P/c1-19-23(18,20-2)21-5-6-8(15)9(16)10(22-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,5H2,1-2H3,(H2,12,13,17)/t6-,8+,9-,10+/m0/s1

Potential Energy
Epot(MMFF94)=40.3918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.252 g/mol
• logS: -0.55035
• SlogP: -1.9131
• Reactive groups: 0

Topological Properties

• Globularity: 0.111065
• Sterimol/B1: 2.26481
• Sterimol/B2: 5.08438
• Sterimol/B3: 5.71433
• Sterimol/B4: 6.06857
• Sterimol/L: 14.7328

Surface and Volume Properties

• Accessible surface: 565.556
• Positive charged surface: 402.864
• Negative charged surface: 162.692
• Volume: 283.125
• Hydrophobic surface: 282.528
• Hydrophilic surface: 283.028

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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