SIAL-ZINC04353758

MMsINC code: MMs03915993

• Type: Neutral
• Formula: C₁₀H₁₀N₄O₈P-3
• SMILES: P(OCC1OC(n2c3ncnc(O)c3nc2)C([O-])C1O)(=O)([O-])[O-]
• InChI: InChI=1/C10H12N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15H,1H2,(H,11,12,17)(H2,18,19,20)/q-1/p-2/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=50.4414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.184 g/mol
• logS: -0.88199
• SlogP: -3.5401
• Reactive groups: 0

Topological Properties

• Globularity: 0.117073
• Sterimol/B1: 2.74494
• Sterimol/B2: 3.45497
• Sterimol/B3: 4.83693
• Sterimol/B4: 5.47298
• Sterimol/L: 15.1039

Surface and Volume Properties

• Accessible surface: 499.253
• Positive charged surface: 246.693
• Negative charged surface: 252.56
• Volume: 250.25
• Hydrophobic surface: 150.568
• Hydrophilic surface: 348.685

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 4
• 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: 0