MMsINC Database Search


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MMsINC code: MMs02895987

Type: Neutral
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1ccc(-n2nc(cc2N)-c2ccccc2)cc1

InChI:

InChI=1/C15H12BrN3/c16-12-6-8-13(9-7-12)19-15(17)10-14(18-19)11-4-2-1-3-5-11/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4688 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -5.0565	SlogP: 3.884	Reactive groups: 0

Topological Properties
Globularity: 0.015861	Sterimol/B1: 2.57037	Sterimol/B2: 2.79697	Sterimol/B3: 3.48001
Sterimol/B4: 5.74616	Sterimol/L: 16.661

Surface and Volume Properties
Accessible surface: 511.442	Positive charged surface: 221.077	Negative charged surface: 290.365	Volume: 265.625
Hydrophobic surface: 446.216	Hydrophilic surface: 65.226

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.