PUBCHEM-ZINC06585437

MMsINC code: MMs03809836

• Type: Neutral
• Formula: C₉H₁₂N₅O₄P
• SMILES: P(O)(O)(=O)\C=C\CCn1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C9H12N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H3,10,12,13,15)/b4-2+

Potential Energy
Epot(MMFF94)=-43.1711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.2 g/mol
• logS: -0.58604
• SlogP: -1.1496
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469159
• Sterimol/B1: 2.4626
• Sterimol/B2: 2.85514
• Sterimol/B3: 3.19964
• Sterimol/B4: 7.56342
• Sterimol/L: 14.8203

Surface and Volume Properties

• Accessible surface: 494.891
• Positive charged surface: 308.269
• Negative charged surface: 186.623
• Volume: 229.875
• Hydrophobic surface: 149.422
• Hydrophilic surface: 345.469

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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