ALFAAESAR-ZINC04807333

MMsINC code: MMs00025142

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₈P
• SMILES: P(OC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(O)(O)=O
• InChI: InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=-24.0956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.223 g/mol
• logS: -0.45324
• SlogP: -3.6735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609908
• Sterimol/B1: 2.88066
• Sterimol/B2: 2.9259
• Sterimol/B3: 3.60751
• Sterimol/B4: 7.67198
• Sterimol/L: 14.2232

Surface and Volume Properties

• Accessible surface: 536.434
• Positive charged surface: 346.346
• Negative charged surface: 190.088
• Volume: 270.875
• Hydrophobic surface: 137.945
• Hydrophilic surface: 398.489

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0