MMsINC Database Search


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MMsINC code: MMs03659845

Type: Neutral
Formula: C₁₉H₁₅BrN₄O₂

SMILES:

Brc1cc2[nH]c(nc2nc1)/C(=C\c1cc(OC)c(OCC=C)cc1)/C#N

InChI:

InChI=1/C19H15BrN4O2/c1-3-6-26-16-5-4-12(8-17(16)25-2)7-13(10-21)18-23-15-9-14(20)11-22-19(15)24-18/h3-5,7-9,11H,1,6H2,2H3,(H,22,23,24)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.337 kcal/mol

Physical Properties
Molecular Weight: 411.259 g/mol	logS: -5.93694	SlogP: 4.35798	Reactive groups: 0

Topological Properties
Globularity: 0.135388	Sterimol/B1: 2.12453	Sterimol/B2: 2.23456	Sterimol/B3: 5.62182
Sterimol/B4: 10.3434	Sterimol/L: 14.6457

Surface and Volume Properties
Accessible surface: 638.44	Positive charged surface: 358.738	Negative charged surface: 279.702	Volume: 345.25
Hydrophobic surface: 453.347	Hydrophilic surface: 185.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.