PUBCHEM-ZINC03874456

MMsINC code: MMs03082374

• Type: Neutral
• Formula: C₁₁H₁₆N₅O₇P
• SMILES: P(OCC1OC(n2c3ncnc(NC)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=3.79425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.251 g/mol
• logS: -0.82584
• SlogP: -2.3782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604404
• Sterimol/B1: 3.04196
• Sterimol/B2: 3.45221
• Sterimol/B3: 3.83165
• Sterimol/B4: 6.76443
• Sterimol/L: 17.1808

Surface and Volume Properties

• Accessible surface: 578.314
• Positive charged surface: 429.835
• Negative charged surface: 148.479
• Volume: 285.5
• Hydrophobic surface: 233.744
• Hydrophilic surface: 344.57

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