MMsINC Database Search


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MMsINC code: MMs00135690

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)COC(=O)c1cccnc1

InChI:

InChI=1/C13H10BrNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1219 kcal/mol

Physical Properties
Molecular Weight: 292.132 g/mol	logS: -3.36676	SlogP: 3.4675	Reactive groups: 0

Topological Properties
Globularity: 0.0741672	Sterimol/B1: 3.61878	Sterimol/B2: 3.61974	Sterimol/B3: 3.86284
Sterimol/B4: 4.11937	Sterimol/L: 15.8333

Surface and Volume Properties
Accessible surface: 488.106	Positive charged surface: 250.28	Negative charged surface: 237.826	Volume: 236.875
Hydrophobic surface: 429.14	Hydrophilic surface: 58.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.