MMsINC Database Search


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MMsINC code: MMs00642710

Type: Neutral
Formula: C₁₉H₁₃BrN₄

SMILES:

Brc1ccc(Nc2nc(nc3c2cccc3)-c2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1526 kcal/mol

Physical Properties
Molecular Weight: 377.245 g/mol	logS: -6.58391	SlogP: 5.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0258065	Sterimol/B1: 2.49893	Sterimol/B2: 2.80401	Sterimol/B3: 2.81925
Sterimol/B4: 10.1622	Sterimol/L: 15.6609

Surface and Volume Properties
Accessible surface: 566.765	Positive charged surface: 289.316	Negative charged surface: 266.634	Volume: 317.125
Hydrophobic surface: 510.024	Hydrophilic surface: 56.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.