MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03809852

Type: Neutral
Formula: C₉H₁₃FN₅O₅P

SMILES:

P(O)(O)(=O)COC(Cn1c2N=C(NC(=O)c2nc1)N)CF

InChI:

InChI=1/C9H13FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H3,11,13,14,16)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.01795 kcal/mol

Physical Properties
Molecular Weight: 321.205 g/mol	logS: -0.60338	SlogP: -1.7412	Reactive groups: 1

Topological Properties
Globularity: 0.3028	Sterimol/B1: 2.3142	Sterimol/B2: 2.50323	Sterimol/B3: 6.09832
Sterimol/B4: 7.17554	Sterimol/L: 11.3331

Surface and Volume Properties
Accessible surface: 475.801	Positive charged surface: 305.759	Negative charged surface: 170.042	Volume: 244.75
Hydrophobic surface: 155.05	Hydrophilic surface: 320.751

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.