SIAL-ZINC04533558

MMsINC code: MMs03918769

• Type: Neutral
• Formula: C₁₁H₁₉N₅O₁₃P₃+
• SMILES: P(OCC1OC(n2c3N=C(NC(=O)c3[n+](c2)C)N)CC1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
• InChI: InChI=1/C11H18N5O13P3/c1-15-4-16(9-8(15)10(18)14-11(12)13-9)7-2-5(17)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-7,17H,2-3H2,1H3,(H6-,12,13,14,18,19,20,21,22,23,24,25)/p+1/t5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=-180.573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.217 g/mol
• logS: -0.30233
• SlogP: -4.762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943146
• Sterimol/B1: 2.32327
• Sterimol/B2: 3.08798
• Sterimol/B3: 7.13637
• Sterimol/B4: 8.23511
• Sterimol/L: 19.115

Surface and Volume Properties

• Accessible surface: 745.513
• Positive charged surface: 483.494
• Negative charged surface: 262.019
• Volume: 372
• Hydrophobic surface: 171.026
• Hydrophilic surface: 574.487

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0