MMsINC Database Search


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MMsINC code: MMs03912912

Type: Neutral
Formula: C₁₅H₁₂BrN₃O₂

SMILES:

Brc1cc(C(=O)Nc2[nH]c3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C15H12BrN3O2/c1-21-13-7-6-9(16)8-10(13)14(20)19-15-17-11-4-2-3-5-12(11)18-15/h2-8H,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9448 kcal/mol

Physical Properties
Molecular Weight: 346.184 g/mol	logS: -5.51708	SlogP: 3.5863	Reactive groups: 0

Topological Properties
Globularity: 0.00296372	Sterimol/B1: 2.3724	Sterimol/B2: 2.37671	Sterimol/B3: 2.49606
Sterimol/B4: 8.94155	Sterimol/L: 15.945

Surface and Volume Properties
Accessible surface: 543.608	Positive charged surface: 287.538	Negative charged surface: 256.07	Volume: 279.5
Hydrophobic surface: 450.951	Hydrophilic surface: 92.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.