MMsINC Database Search


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MMsINC code: MMs01328140

Type: Tautomer
Formula: C₉H₁₅N₂O₃P

SMILES:

P(O)(O)(=O)C(N)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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3916 kcal/mol

Physical Properties
Molecular Weight: 230.204 g/mol	logS: -0.18842	SlogP: -0.0871	Reactive groups: 0

Topological Properties
Globularity: 0.100589	Sterimol/B1: 2.34825	Sterimol/B2: 3.22669	Sterimol/B3: 3.88966
Sterimol/B4: 4.84637	Sterimol/L: 13.031

Surface and Volume Properties
Accessible surface: 432.537	Positive charged surface: 304.6	Negative charged surface: 127.937	Volume: 209.75
Hydrophobic surface: 254.983	Hydrophilic surface: 177.554

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

Parent related molecule:

MMs01328139
ENAMINE-ZINC03246646