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MMsINC code: MMs01389646

Type: Tautomer
Formula: C₁₅H₁₁BrN₄O

SMILES:

Brc1cc2c([nH]cc2\C=N/NC(=O)c2ncccc2)cc1

InChI:

InChI=1/C15H11BrN4O/c16-11-4-5-13-12(7-11)10(8-18-13)9-19-20-15(21)14-3-1-2-6-17-14/h1-9,18H,(H,20,21)/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7073 kcal/mol

Physical Properties
Molecular Weight: 343.184 g/mol	logS: -3.81322	SlogP: 3.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0254344	Sterimol/B1: 3.29894	Sterimol/B2: 3.45445	Sterimol/B3: 3.98684
Sterimol/B4: 4.85084	Sterimol/L: 17.0149

Surface and Volume Properties
Accessible surface: 533.229	Positive charged surface: 258.359	Negative charged surface: 269.009	Volume: 277.75
Hydrophobic surface: 401.612	Hydrophilic surface: 131.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01389645
ENAMINE-ZINC03351104