MMsINC Database Search


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MMsINC code: MMs01248290

Type: Neutral
Formula: C₂₁H₁₄BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(c(nn1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H14BrN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.379 kcal/mol

Physical Properties
Molecular Weight: 388.268 g/mol	logS: -8.37441	SlogP: 5.6351	Reactive groups: 0

Topological Properties
Globularity: 0.0249601	Sterimol/B1: 2.63126	Sterimol/B2: 2.64398	Sterimol/B3: 3.29509
Sterimol/B4: 8.68384	Sterimol/L: 17.5412

Surface and Volume Properties
Accessible surface: 581.373	Positive charged surface: 248.262	Negative charged surface: 323.12	Volume: 334
Hydrophobic surface: 527.723	Hydrophilic surface: 53.65

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.