MMsINC Database Search


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MMsINC code: MMs01343570

Type: Neutral
Formula: C₁₂H₁₈BrN₂OP

SMILES:

Br\C(=C\P(=O)(N(C)C)N(C)C)\c1ccccc1

InChI:

InChI=1/C12H18BrN2OP/c1-14(2)17(16,15(3)4)10-12(13)11-8-6-5-7-9-11/h5-10H,1-4H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8874 kcal/mol

Physical Properties
Molecular Weight: 317.167 g/mol	logS: -1.84755	SlogP: 2.626	Reactive groups: 0

Topological Properties
Globularity: 0.250947	Sterimol/B1: 2.97297	Sterimol/B2: 3.0702	Sterimol/B3: 5.34615
Sterimol/B4: 6.92993	Sterimol/L: 11.5175

Surface and Volume Properties
Accessible surface: 476.673	Positive charged surface: 314.648	Negative charged surface: 162.025	Volume: 271.375
Hydrophobic surface: 465.267	Hydrophilic surface: 11.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.