MMsINC Database Search


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MMsINC code: MMs00204577

Type: Neutral
Formula: C₁₉H₁₃BrN₄

SMILES:

Brc1ccc(-n2c(nnc2-c2cccnc2)-c2ccccc2)cc1

InChI:

InChI=1/C19H13BrN4/c20-16-8-10-17(11-9-16)24-18(14-5-2-1-3-6-14)22-23-19(24)15-7-4-12-21-13-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.066 kcal/mol

Physical Properties
Molecular Weight: 377.245 g/mol	logS: -6.90482	SlogP: 4.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0638462	Sterimol/B1: 3.24479	Sterimol/B2: 3.69219	Sterimol/B3: 4.14395
Sterimol/B4: 7.97174	Sterimol/L: 15.2801

Surface and Volume Properties
Accessible surface: 560.329	Positive charged surface: 271.232	Negative charged surface: 289.097	Volume: 318.875
Hydrophobic surface: 506.488	Hydrophilic surface: 53.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.