MMsINC Database Search


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MMsINC code: MMs03233203

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc(\N=C\c2nc3c(n2CC)cccc3)ccc1

InChI:

InChI=1/C16H14BrN3/c1-2-20-15-9-4-3-8-14(15)19-16(20)11-18-13-7-5-6-12(17)10-13/h3-11H,2H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.554 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -4.87275	SlogP: 4.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0532761	Sterimol/B1: 2.02836	Sterimol/B2: 2.56526	Sterimol/B3: 5.46507
Sterimol/B4: 7.50734	Sterimol/L: 15.9455

Surface and Volume Properties
Accessible surface: 547.808	Positive charged surface: 270.026	Negative charged surface: 277.782	Volume: 287.125
Hydrophobic surface: 484.535	Hydrophilic surface: 63.273

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.