NCID-ZINC05085348

MMsINC code: MMs02438768

• Type: Neutral
• Formula: C₁₀H₁₅N₆O₆P
• SMILES: P(OCC1CC(n2nnc3c2ncnc3N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H15N6O6P/c11-9-6-10(13-3-12-9)16(15-14-6)5-1-4(7(17)8(5)18)2-22-23(19,20)21/h3-5,7-8,17-18H,1-2H2,(H2,11,12,13)(H2,19,20,21)/t4-,5-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-7.80772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.24 g/mol
• logS: -0.35707
• SlogP: -2.7791
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733345
• Sterimol/B1: 2.25791
• Sterimol/B2: 3.82299
• Sterimol/B3: 4.65172
• Sterimol/B4: 4.92113
• Sterimol/L: 17.3038

Surface and Volume Properties

• Accessible surface: 548.524
• Positive charged surface: 351.184
• Negative charged surface: 197.339
• Volume: 267.75
• Hydrophobic surface: 136.522
• Hydrophilic surface: 412.002

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