MMsINC Database Search


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MMsINC code: MMs02677731

Type: Neutral
Formula: C₁₄H₁₀BrN₃O₂

SMILES:

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

InChI:

InChI=1/C14H10BrN3O2/c15-8-5-6-12(19)9(7-8)13(20)18-14-16-10-3-1-2-4-11(10)17-14/h1-7,19H,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.842 kcal/mol

Physical Properties
Molecular Weight: 332.157 g/mol	logS: -5.10475	SlogP: 3.2833	Reactive groups: 0

Topological Properties
Globularity: 0.00134669	Sterimol/B1: 2.16434	Sterimol/B2: 2.24842	Sterimol/B3: 3.45259
Sterimol/B4: 6.1099	Sterimol/L: 15.9693

Surface and Volume Properties
Accessible surface: 513.013	Positive charged surface: 236.91	Negative charged surface: 276.103	Volume: 258.625
Hydrophobic surface: 378.116	Hydrophilic surface: 134.897

Pharmacophoric Properties
Hydrogen bond donors: 4	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.