PUBCHEM-ZINC06411766

MMsINC code: MMs03714947

• Type: Neutral
• Formula: C₁₃H₂₄N₆O₄P+
• SMILES: P(O)(O)(=O)COC(C[n+]1c2nc(nc(NC(CC)C)c2[nH]c1)N)C
• InChI: InChI=1/C13H23N6O4P/c1-4-8(2)16-11-10-12(18-13(14)17-11)19(6-15-10)5-9(3)23-7-24(20,21)22/h6,8-9H,4-5,7H2,1-3H3,(H5,14,16,17,18,20,21,22)/p+1/t8-,9-/m1/s1

Potential Energy
Epot(MMFF94)=-7.02991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.347 g/mol
• logS: -2.13392
• SlogP: -0.2255
• Reactive groups: 0

Topological Properties

• Globularity: 0.144383
• Sterimol/B1: 3.13934
• Sterimol/B2: 3.45285
• Sterimol/B3: 5.62351
• Sterimol/B4: 6.49112
• Sterimol/L: 15.2384

Surface and Volume Properties

• Accessible surface: 603.354
• Positive charged surface: 444.071
• Negative charged surface: 159.283
• Volume: 320.625
• Hydrophobic surface: 257.941
• Hydrophilic surface: 345.413

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 4
• Chiral centers: 2

Drug- and Lead-like Properties

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