MMsINC Database Search


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

NCID-ZINC05758040

MMsINC code: MMs02494333

Type: Neutral
Formula: C₉H₁₃FN₂O₁₁P₂

SMILES:

P(OC1CC(OC1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O)(O)(O)=O

InChI:

InChI=1/C9H13FN2O11P2/c10-4-2-12(9(14)11-8(4)13)7-1-5(23-25(18,19)20)6(22-7)3-21-24(15,16)17/h2,5-7H,1,3H2,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-113.935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.152 g/mol	logS: -0.24036	SlogP: -2.9802	Reactive groups: 0

Topological Properties
Globularity: 0.136729	Sterimol/B1: 2.56078	Sterimol/B2: 5.00001	Sterimol/B3: 5.89148
Sterimol/B4: 6.59519	Sterimol/L: 14.1905

Surface and Volume Properties
Accessible surface: 563.831	Positive charged surface: 277.894	Negative charged surface: 285.937	Volume: 277.75
Hydrophobic surface: 160.459	Hydrophilic surface: 403.372

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02494334
NCID-ZINC05758040