PUBCHEM-ZINC06585575

MMsINC code: MMs03809894

• Type: Neutral
• Formula: C₁₄H₁₉N₆O₄P
• SMILES: P(OCC1CC(n2c3nc(nc(NC4CC4)c3nc2)N)C=C1)(O)(O)=O
• InChI: InChI=1/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/t8-,10+/m1/s1

Potential Energy
Epot(MMFF94)=-42.2505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.318 g/mol
• logS: -2.54662
• SlogP: 0.2346
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375329
• Sterimol/B1: 3.31951
• Sterimol/B2: 3.66239
• Sterimol/B3: 4.06308
• Sterimol/B4: 6.55505
• Sterimol/L: 19.6484

Surface and Volume Properties

• Accessible surface: 628.472
• Positive charged surface: 425.426
• Negative charged surface: 203.046
• Volume: 315.375
• Hydrophobic surface: 264.012
• Hydrophilic surface: 364.46

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• 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