PUBCHEM-ZINC03870702

MMsINC code: MMs03079814

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₆P
• SMILES: P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(O)(O)=O
• InChI: InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-18.2381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.225 g/mol
• logS: -1.15457
• SlogP: -1.8085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864436
• Sterimol/B1: 2.21195
• Sterimol/B2: 3.16456
• Sterimol/B3: 5.06775
• Sterimol/B4: 6.77347
• Sterimol/L: 15.1395

Surface and Volume Properties

• Accessible surface: 522.245
• Positive charged surface: 358.054
• Negative charged surface: 164.19
• Volume: 260.625
• Hydrophobic surface: 162.772
• Hydrophilic surface: 359.473

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1