MMsINC Database Search


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

MMsINC code: MMs02857034

Type: Neutral
Formula: C₉H₁₅N₂O₃P

SMILES:

P(OCC)(OCC)(=O)Nc1ncccc1

InChI:

InChI=1/C9H15N2O3P/c1-3-13-15(12,14-4-2)11-9-7-5-6-8-10-9/h5-8H,3-4H2,1-2H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.9783 kcal/mol

Physical Properties
Molecular Weight: 230.204 g/mol	logS: -0.84007	SlogP: 1.6044	Reactive groups: 0

Topological Properties
Globularity: 0.273547	Sterimol/B1: 3.19415	Sterimol/B2: 3.32368	Sterimol/B3: 4.63716
Sterimol/B4: 7.34248	Sterimol/L: 12.1662

Surface and Volume Properties
Accessible surface: 457.739	Positive charged surface: 318.754	Negative charged surface: 138.985	Volume: 215.625
Hydrophobic surface: 352.525	Hydrophilic surface: 105.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.