NCID-ZINC04514071

MMsINC code: MMs02388844

• 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)=-1.87148 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: 0.140872
• Sterimol/B1: 2.36406
• Sterimol/B2: 3.90423
• Sterimol/B3: 5.53697
• Sterimol/B4: 6.08224
• Sterimol/L: 14.7975

Surface and Volume Properties

• Accessible surface: 530.258
• Positive charged surface: 366.378
• Negative charged surface: 163.88
• Volume: 264.625
• Hydrophobic surface: 145.277
• Hydrophilic surface: 384.981

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