MMsINC Database Search


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

MMsINC code: MMs01328139

Type: Neutral
Formula: C₉H₁₄N₂O₃P-

SMILES:

P(=O)([O-])([O-])C([NH3+])c1ccc(N(C)C)cc1

InChI:

InChI=1/C9H15N2O3P/c1-11(2)8-5-3-7(4-6-8)9(10)15(12,13)14/h3-6,9H,10H2,1-2H3,(H2,12,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7661 kcal/mol

Physical Properties
Molecular Weight: 229.196 g/mol	logS: -0.30707	SlogP: -2.0679	Reactive groups: 0

Topological Properties
Globularity: 0.079243	Sterimol/B1: 2.90247	Sterimol/B2: 3.35644	Sterimol/B3: 3.92054
Sterimol/B4: 4.61385	Sterimol/L: 12.9396

Surface and Volume Properties
Accessible surface: 420.28	Positive charged surface: 274.309	Negative charged surface: 145.97	Volume: 202.625
Hydrophobic surface: 256.723	Hydrophilic surface: 163.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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

MMs01328140
ENAMINE-ZINC03246646