MMsINC Database Search


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MMsINC code: MMs01462216

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C14H13BrN2O/c1-2-10-4-3-5-13(6-10)17-14(18)11-7-12(15)9-16-8-11/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1202 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -4.17626	SlogP: 3.65877	Reactive groups: 0

Topological Properties
Globularity: 0.0249967	Sterimol/B1: 2.21727	Sterimol/B2: 2.39675	Sterimol/B3: 3.42772
Sterimol/B4: 6.09718	Sterimol/L: 16.326

Surface and Volume Properties
Accessible surface: 501.568	Positive charged surface: 269.819	Negative charged surface: 231.749	Volume: 256.625
Hydrophobic surface: 423.995	Hydrophilic surface: 77.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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.