MMsINC Database Search


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MMsINC code: MMs01978736

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1oc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C15H13BrN2O2/c16-14-6-5-13(20-14)15(19)17-8-10-18-9-7-11-3-1-2-4-12(11)18/h1-7,9H,8,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.796 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.66248	SlogP: 3.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0570175	Sterimol/B1: 3.10457	Sterimol/B2: 3.57493	Sterimol/B3: 4.76207
Sterimol/B4: 6.27071	Sterimol/L: 16.694

Surface and Volume Properties
Accessible surface: 547.377	Positive charged surface: 255.108	Negative charged surface: 286.426	Volume: 276
Hydrophobic surface: 472.943	Hydrophilic surface: 74.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.