LOPAC-ZINC04475279

MMsINC code: MMs02126355

• Type: Neutral
• Formula: C₁₁H₁₈N₅O₁₂P₃
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)CP(OP(O)(O)=O)(O)=O
• InChI: InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=-51.8017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.21 g/mol
• logS: 0.33556
• SlogP: -4.6332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428144
• Sterimol/B1: 2.12
• Sterimol/B2: 4.88905
• Sterimol/B3: 5.24796
• Sterimol/B4: 6.75067
• Sterimol/L: 19.9937

Surface and Volume Properties

• Accessible surface: 709.364
• Positive charged surface: 450.66
• Negative charged surface: 258.703
• Volume: 360.375
• Hydrophobic surface: 189.209
• Hydrophilic surface: 520.155

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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