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MMsINC code: MMs03447682

Type: Neutral
Formula: C₁₈H₁₅BrN₄O₂

SMILES:

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

InChI:

InChI=1/C18H15BrN4O2/c1-3-25-15-5-4-11(7-16(15)24-2)6-12(9-20)17-22-14-8-13(19)10-21-18(14)23-17/h4-8,10H,3H2,1-2H3,(H,21,22,23)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.443 kcal/mol

Physical Properties
Molecular Weight: 399.248 g/mol	logS: -5.76792	SlogP: 4.19188	Reactive groups: 0

Topological Properties
Globularity: 0.129882	Sterimol/B1: 2.83871	Sterimol/B2: 3.07083	Sterimol/B3: 4.56467
Sterimol/B4: 9.43746	Sterimol/L: 14.1893

Surface and Volume Properties
Accessible surface: 613.45	Positive charged surface: 365.117	Negative charged surface: 248.333	Volume: 333.625
Hydrophobic surface: 467.355	Hydrophilic surface: 146.095

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.