PUBCHEM-ZINC05973631

MMsINC code: MMs03469238

• Type: Neutral
• Formula: C₁₃H₂₄N₆O₄P+
• SMILES: P(O)(O)(=O)COC(C[n+]1c2nc(nc(NCCCC)c2[nH]c1)N)C
• InChI: InChI=1/C13H23N6O4P/c1-3-4-5-15-11-10-12(18-13(14)17-11)19(7-16-10)6-9(2)23-8-24(20,21)22/h7,9H,3-6,8H2,1-2H3,(H5,14,15,17,18,20,21,22)/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=-11.0659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.347 g/mol
• logS: -2.32193
• SlogP: -0.2239
• Reactive groups: 0

Topological Properties

• Globularity: 0.122317
• Sterimol/B1: 3.52035
• Sterimol/B2: 4.83588
• Sterimol/B3: 5.18774
• Sterimol/B4: 6.27853
• Sterimol/L: 17.363

Surface and Volume Properties

• Accessible surface: 624.662
• Positive charged surface: 474.704
• Negative charged surface: 149.958
• Volume: 322.875
• Hydrophobic surface: 273.671
• Hydrophilic surface: 350.991

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 4
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1