NCID-ZINC05085347

MMsINC code: MMs02438766

• 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)=-1.82265 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: 0.0741872
• Sterimol/B1: 2.18789
• Sterimol/B2: 2.28658
• Sterimol/B3: 4.82819
• Sterimol/B4: 6.32226
• Sterimol/L: 17.5237

Surface and Volume Properties

• Accessible surface: 547.099
• Positive charged surface: 362.799
• Negative charged surface: 184.299
• Volume: 269.625
• Hydrophobic surface: 145.919
• Hydrophilic surface: 401.18

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