MMsINC Database Search


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MMsINC code: MMs02746631

Type: Neutral
Formula: C₁₆H₁₃BrN₂

SMILES:

Brc1ccc(Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C16H13BrN2/c1-11-10-16(14-4-2-3-5-15(14)18-11)19-13-8-6-12(17)7-9-13/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9162 kcal/mol

Physical Properties
Molecular Weight: 313.198 g/mol	logS: -4.99752	SlogP: 5.04932	Reactive groups: 0

Topological Properties
Globularity: 0.0436184	Sterimol/B1: 2.12862	Sterimol/B2: 2.54406	Sterimol/B3: 3.48557
Sterimol/B4: 8.11657	Sterimol/L: 15.6351

Surface and Volume Properties
Accessible surface: 503.231	Positive charged surface: 239.968	Negative charged surface: 257.674	Volume: 268.25
Hydrophobic surface: 475.088	Hydrophilic surface: 28.143

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.