SIAL-ZINC04513860

MMsINC code: MMs03916238

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇P
• SMILES: P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)(O)(O)=O
• InChI: InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/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)=20.1706 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: 0.077811
• Sterimol/B1: 2.83508
• Sterimol/B2: 3.98613
• Sterimol/B3: 5.18919
• Sterimol/B4: 6.68045
• Sterimol/L: 12.8767

Surface and Volume Properties

• Accessible surface: 511.643
• Positive charged surface: 350.538
• Negative charged surface: 161.105
• Volume: 264.875
• Hydrophobic surface: 133.652
• Hydrophilic surface: 377.991

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