NCID-ZINC04514075

MMsINC code: MMs02388846

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇P
• SMILES: P(OC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)(O)(O)=O
• InChI: InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=19.0261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.224 g/mol
• logS: -0.75026
• SlogP: -2.8377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851549
• Sterimol/B1: 2.79338
• Sterimol/B2: 2.98156
• Sterimol/B3: 4.61028
• Sterimol/B4: 7.06958
• Sterimol/L: 15.2831

Surface and Volume Properties

• Accessible surface: 511.49
• Positive charged surface: 346.105
• Negative charged surface: 165.385
• Volume: 261.75
• Hydrophobic surface: 132.897
• Hydrophilic surface: 378.593

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