MMsINC Database Search


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MMsINC code: MMs02178145

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

BrCCNc1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H12BrNO2/c17-8-9-18-13-7-3-6-12-14(13)16(20)11-5-2-1-4-10(11)15(12)19/h1-7,18H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5424 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -4.77499	SlogP: 3.2688	Reactive groups: 1

Topological Properties
Globularity: 0.00951666	Sterimol/B1: 2.44579	Sterimol/B2: 2.46866	Sterimol/B3: 3.61068
Sterimol/B4: 6.28752	Sterimol/L: 15.8017

Surface and Volume Properties
Accessible surface: 507.61	Positive charged surface: 247.482	Negative charged surface: 260.129	Volume: 271.25
Hydrophobic surface: 343.275	Hydrophilic surface: 164.335

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.