MMsINC Database Search


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MMsINC code: MMs02194254

Type: Neutral
Formula: C₁₅H₁₄BrN₃O

SMILES:

Brc1c(nc(nc1C)NC(=O)\C=C\c1ccccc1)C

InChI:

InChI=1/C15H14BrN3O/c1-10-14(16)11(2)18-15(17-10)19-13(20)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18,19,20)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0351 kcal/mol

Physical Properties
Molecular Weight: 332.201 g/mol	logS: -5.08246	SlogP: 3.50784	Reactive groups: 0

Topological Properties
Globularity: 0.00463689	Sterimol/B1: 2.04767	Sterimol/B2: 2.51221	Sterimol/B3: 2.51438
Sterimol/B4: 7.21321	Sterimol/L: 17.8591

Surface and Volume Properties
Accessible surface: 544.746	Positive charged surface: 280.372	Negative charged surface: 264.375	Volume: 281.5
Hydrophobic surface: 467.097	Hydrophilic surface: 77.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.