MMsINC Database Search


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MMsINC code: MMs01735291

Type: Neutral
Formula: C₁₄H₁₀BrNO

SMILES:

Brc1ccc(N2Cc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C14H10BrNO/c15-11-5-7-12(8-6-11)16-9-10-3-1-2-4-13(10)14(16)17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2572 kcal/mol

Physical Properties
Molecular Weight: 288.144 g/mol	logS: -4.46167	SlogP: 3.8759	Reactive groups: 0

Topological Properties
Globularity: 0.00553446	Sterimol/B1: 2.37739	Sterimol/B2: 2.37971	Sterimol/B3: 3.30473
Sterimol/B4: 4.59846	Sterimol/L: 15.3254

Surface and Volume Properties
Accessible surface: 459.449	Positive charged surface: 199.157	Negative charged surface: 260.292	Volume: 234.625
Hydrophobic surface: 421.29	Hydrophilic surface: 38.159

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.