MMsINC Database Search


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MMsINC code: MMs03890314

Type: Neutral
Formula: C₁₅H₁₀BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)N=Nc1[nH]c2c(cccc2)c1O

InChI:

InChI=1/C15H10BrN3O2/c16-10-7-5-9(6-8-10)15(21)19-18-14-13(20)11-3-1-2-4-12(11)17-14/h1-8,17,20H/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8261 kcal/mol

Physical Properties
Molecular Weight: 344.168 g/mol	logS: -4.93863	SlogP: 4.5601	Reactive groups: 0

Topological Properties
Globularity: 0.00118667	Sterimol/B1: 2.15497	Sterimol/B2: 2.27624	Sterimol/B3: 3.77103
Sterimol/B4: 5.25192	Sterimol/L: 17.6508

Surface and Volume Properties
Accessible surface: 543.668	Positive charged surface: 219.964	Negative charged surface: 317.86	Volume: 274.875
Hydrophobic surface: 433.774	Hydrophilic surface: 109.894

Pharmacophoric Properties
Hydrogen bond donors: 2	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.