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MMsINC code: MMs01334901

Type: Ionized
Formula: C₁₂H₁₆BrN₂O₂+

SMILES:

Brc1cc(cnc1)C(OC1CCC[NH+](C1)C)=O

InChI:

InChI=1/C12H15BrN2O2/c1-15-4-2-3-11(8-15)17-12(16)9-5-10(13)7-14-6-9/h5-7,11H,2-4,8H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.533 kcal/mol

Physical Properties
Molecular Weight: 300.176 g/mol	logS: -2.02474	SlogP: 0.678	Reactive groups: 0

Topological Properties
Globularity: 0.0660423	Sterimol/B1: 2.40322	Sterimol/B2: 2.56462	Sterimol/B3: 3.77094
Sterimol/B4: 6.01464	Sterimol/L: 14.9511

Surface and Volume Properties
Accessible surface: 491.316	Positive charged surface: 333.529	Negative charged surface: 157.787	Volume: 251.625
Hydrophobic surface: 400.184	Hydrophilic surface: 91.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Parent related molecule:

MMs01334900
ENAMINE-ZINC03258159