MMsINC Database Search


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MMsINC code: MMs00834535

Type: Neutral
Formula: C₁₄H₁₀BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2ccccc2)cc1

InChI:

InChI=1/C14H10BrN3/c15-10-6-7-13-12(8-10)14(17-9-16-13)18-11-4-2-1-3-5-11/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4942 kcal/mol

Physical Properties
Molecular Weight: 300.159 g/mol	logS: -5.15639	SlogP: 4.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0222128	Sterimol/B1: 2.62397	Sterimol/B2: 2.70519	Sterimol/B3: 4.88169
Sterimol/B4: 5.44617	Sterimol/L: 14.2103

Surface and Volume Properties
Accessible surface: 467.321	Positive charged surface: 224.637	Negative charged surface: 238.228	Volume: 245.625
Hydrophobic surface: 395.442	Hydrophilic surface: 71.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.